4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile

C205H128N14 — CID 161332377

IUPAC4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile
SMILES[C-]#[N+]c1cc(C)c(-c2ccc3c4c(cccc24)-c2cc4c(cc2-3)c(-c2c(C)cc(C)cc2C)cc2c3cc5c(cc3c(-c3c(C)cc(C)cc3C)cc42)-c2ccc(-c3c(C)cc(C#N)cc3[N+]#[C-])c3cccc-5c23)c(C#N)c1.[C-]#[N+]c1cnccc1-c1ccc2c3c(cccc13)-c1cc3c(cc1-2)c(-c1cc(C)ccc1C)cc1c2cc4c(cc2c(-c2cc(C)ccc2C)cc31)-c1ccc(-c2ccncc2C#N)c2cccc-4c12.[C-]#[N+]c1ncc(-c2ccc3c4c(cccc24)-c2cc4c(cc2-3)c(-c2c(C)cc(C)cc2C)cc2c3cc5c(cc3c(-c3c(C)cccc3C)cc42)-c2ccc(-c3cnc(C#N)nc3)c3cccc-5c23)cn1
InChIInChI=1S/C74H48N4.C66H40N4.C65H40N6/c1-37-21-39(3)69(40(4)22-37)66-34-63-61-30-57-51-16-12-14-49-53(72-43(7)25-45(35-75)27-68(72)78-10)18-20-55(74(49)51)59(57)32-65(61)67(70-41(5)23-38(2)24-42(70)6)33-62(63)60-29-56-50-15-11-13-48-52(17-19-54(73(48)50)58(56)31-64(60)66)71-44(8)26-47(77-9)28-46(71)36-76;1-35-12-14-37(3)50(24-35)56-30-63-61-27-53-47-11-7-9-45-42(43-21-23-70-34-64(43)68-5)17-19-49(66(45)47)55(53)29-59(61)57(51-25-36(2)13-15-38(51)4)31-62(63)60-26-52-46-10-6-8-44-41(40-20-22-69-33-39(40)32-67)16-18-48(65(44)46)54(52)28-58(56)60;1-33-20-36(4)62(37(5)21-33)59-27-55-52-22-48-44-14-8-12-42-40(38-29-68-60(28-66)69-30-38)16-18-46(63(42)44)50(48)24-56(52)58(61-34(2)10-7-11-35(61)3)26-54(55)53-23-49-45-15-9-13-43-41(39-31-70-65(67-6)71-32-39)17-19-47(64(43)45)51(49)25-57(53)59/h11-34H,1-8H3;6-31,33-34H,1-4H3;7-27,29-32H,1-5H3
InChIKeyVLOZZFSRVGMDGF-UHFFFAOYSA-N
MW2787.38 g/mol
LogP55.55
Rot. Bonds12

About 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile

4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile (PubChem CID 161332377) has the molecular formula C205H128N14 and a molecular weight of 2787.38 g/mol. Its IUPAC name is 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile
PubChem CID161332377
Molecular FormulaC205H128N14
Molecular Weight2787.38 g/mol
Exact Mass2785.04
IUPAC Name4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile
SMILES[C-]#[N+]c1cc(C)c(-c2ccc3c4c(cccc24)-c2cc4c(cc2-3)c(-c2c(C)cc(C)cc2C)cc2c3cc5c(cc3c(-c3c(C)cc(C)cc3C)cc42)-c2ccc(-c3c(C)cc(C#N)cc3[N+]#[C-])c3cccc-5c23)c(C#N)c1.[C-]#[N+]c1cnccc1-c1ccc2c3c(cccc13)-c1cc3c(cc1-2)c(-c1cc(C)ccc1C)cc1c2cc4c(cc2c(-c2cc(C)ccc2C)cc31)-c1ccc(-c2ccncc2C#N)c2cccc-4c12.[C-]#[N+]c1ncc(-c2ccc3c4c(cccc24)-c2cc4c(cc2-3)c(-c2c(C)cc(C)cc2C)cc2c3cc5c(cc3c(-c3c(C)cccc3C)cc42)-c2ccc(-c3cnc(C#N)nc3)c3cccc-5c23)cn1
InChIInChI=1S/C74H48N4.C66H40N4.C65H40N6/c1-37-21-39(3)69(40(4)22-37)66-34-63-61-30-57-51-16-12-14-49-53(72-43(7)25-45(35-75)27-68(72)78-10)18-20-55(74(49)51)59(57)32-65(61)67(70-41(5)23-38(2)24-42(70)6)33-62(63)60-29-56-50-15-11-13-48-52(17-19-54(73(48)50)58(56)31-64(60)66)71-44(8)26-47(77-9)28-46(71)36-76;1-35-12-14-37(3)50(24-35)56-30-63-61-27-53-47-11-7-9-45-42(43-21-23-70-34-64(43)68-5)17-19-49(66(45)47)55(53)29-59(61)57(51-25-36(2)13-15-38(51)4)31-62(63)60-26-52-46-10-6-8-44-41(40-20-22-69-33-39(40)32-67)16-18-48(65(44)46)54(52)28-58(56)60;1-33-20-36(4)62(37(5)21-33)59-27-55-52-22-48-44-14-8-12-42-40(38-29-68-60(28-66)69-30-38)16-18-46(63(42)44)50(48)24-56(52)58(61-34(2)10-7-11-35(61)3)26-54(55)53-23-49-45-15-9-13-43-41(39-31-70-65(67-6)71-32-39)17-19-47(64(43)45)51(49)25-57(53)59/h11-34H,1-8H3;6-31,33-34H,1-4H3;7-27,29-32H,1-5H3
InChIKeyVLOZZFSRVGMDGF-UHFFFAOYSA-N
XLogP55.55
TPSA189.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms219
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002787.38
LogP ≤ 555.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile (CID 161332377) is 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile is [C-]#[N+]c1cc(C)c(-c2ccc3c4c(cccc24)-c2cc4c(cc2-3)c(-c2c(C)cc(C)cc2C)cc2c3cc5c(cc3c(-c3c(C)cc(C)cc3C)cc42)-c2ccc(-c3c(C)cc(C#N)cc3[N+]#[C-])c3cccc-5c23)c(C#N)c1.[C-]#[N+]c1cnccc1-c1ccc2c3c(cccc13)-c1cc3c(cc1-2)c(-c1cc(C)ccc1C)cc1c2cc4c(cc2c(-c2cc(C)ccc2C)cc31)-c1ccc(-c2ccncc2C#N)c2cccc-4c12.[C-]#[N+]c1ncc(-c2ccc3c4c(cccc24)-c2cc4c(cc2-3)c(-c2c(C)cc(C)cc2C)cc2c3cc5c(cc3c(-c3c(C)cccc3C)cc42)-c2ccc(-c3cnc(C#N)nc3)c3cccc-5c23)cn1.
What is the InChIKey of 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile?
The InChIKey is VLOZZFSRVGMDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H48N4.C66H40N4.C65H40N6/c1-37-21-39(3)69(40(4)22-37)66-34-63-61-30-57-51-16-12-14-49-53(72-43(7)25-45(35-75)27-68(72)78-10)18-20-55(74(49)51)59(57)32-65(61)67(70-41(5)23-38(2)24-42(70)6)33-62(63)60-29-56-50-15-11-13-48-52(17-19-54(73(48)50)58(56)31-64(60)66)71-44(8)26-47(77-9)28-46(71)36-76;1-35-12-14-37(3)50(24-35)56-30-63-61-27-53-47-11-7-9-45-42(43-21-23-70-34-64(43)68-5)17-19-49(66(45)47)55(53)29-59(61)57(51-25-36(2)13-15-38(51)4)31-62(63)60-26-52-46-10-6-8-44-41(40-20-22-69-33-39(40)32-67)16-18-48(65(44)46)54(52)28-58(56)60;1-33-20-36(4)62(37(5)21-33)59-27-55-52-22-48-44-14-8-12-42-40(38-29-68-60(28-66)69-30-38)16-18-46(63(42)44)50(48)24-56(52)58(61-34(2)10-7-11-35(61)3)26-54(55)53-23-49-45-15-9-13-43-41(39-31-70-65(67-6)71-32-39)17-19-47(64(43)45)51(49)25-57(53)59/h11-34H,1-8H3;6-31,33-34H,1-4H3;7-27,29-32H,1-5H3.
What are the key properties of 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile?
4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile has a molecular weight of 2787.38 g/mol, XLogP of 55.55, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,25-bis(2,5-dimethylphenyl)-32-(3-isocyano-4-pyridinyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]pyridine-3-carbonitrile;4-[32-(2-cyano-4-isocyano-6-methylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3-isocyano-5-methylbenzonitrile;5-[7-(2,6-dimethylphenyl)-32-(2-isocyanopyrimidin-5-yl)-25-(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 161332377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).