24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile

C76H53N3 — CID 171410868

IUPAC24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile
SMILES[C-]#[N+]c1cc2c(c3c1C(c1ccccc1)(c1ccccc1)CCC3)c1c(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c3c4c5c(c(C#N)cc4n2c31)C(c1ccccc1)(c1ccccc1)CCC5
InChIInChI=1S/C76H53N3/c1-78-65-48-67-69(62-43-25-45-76(73(62)65,55-34-16-6-17-35-55)56-36-18-7-19-37-56)71-64(60-41-23-21-39-58(60)51-28-10-3-11-29-51)47-63(59-40-22-20-38-57(59)50-26-8-2-9-27-50)70-68-61-42-24-44-75(53-30-12-4-13-31-53,54-32-14-5-15-33-54)72(61)52(49-77)46-66(68)79(67)74(70)71/h2-23,26-41,46-48H,24-25,42-45H2
InChIKeyMXSYLPXGBKSIDK-UHFFFAOYSA-N
MW1008.28 g/mol
LogP19.27
Rot. Bonds8

About 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile

24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile (PubChem CID 171410868) has the molecular formula C76H53N3 and a molecular weight of 1008.28 g/mol. Its IUPAC name is 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile.

Molecular Properties

Compound Name24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile
PubChem CID171410868
Molecular FormulaC76H53N3
Molecular Weight1008.28 g/mol
Exact Mass1007.42
IUPAC Name24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile
SMILES[C-]#[N+]c1cc2c(c3c1C(c1ccccc1)(c1ccccc1)CCC3)c1c(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c3c4c5c(c(C#N)cc4n2c31)C(c1ccccc1)(c1ccccc1)CCC5
InChIInChI=1S/C76H53N3/c1-78-65-48-67-69(62-43-25-45-76(73(62)65,55-34-16-6-17-35-55)56-36-18-7-19-37-56)71-64(60-41-23-21-39-58(60)51-28-10-3-11-29-51)47-63(59-40-22-20-38-57(59)50-26-8-2-9-27-50)70-68-61-42-24-44-75(53-30-12-4-13-31-53,54-32-14-5-15-33-54)72(61)52(49-77)46-66(68)79(67)74(70)71/h2-23,26-41,46-48H,24-25,42-45H2
InChIKeyMXSYLPXGBKSIDK-UHFFFAOYSA-N
XLogP19.27
TPSA32.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.28
LogP ≤ 519.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile with MolForge

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Related Compounds

38-isocyano-6,29-diphenyl-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile
CID 176770685
6-(20,26-diisocyano-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaen-6-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171411060
18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile
CID 171410690
CID 169156606
CID 169156606
10,33-dideuterio-38-isocyano-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile
CID 176770708
6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile
CID 164529054
5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701586
4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
CID 168821648
2,5-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-isocyanobenzonitrile
CID 123455074
2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155645720
CID 176770747
CID 176770747
2-[5-(2-cyano-6-isocyanophenyl)-6,9-diphenylcarbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155645713

Frequently Asked Questions

What is the IUPAC name of 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile?
The IUPAC name of 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile (CID 171410868) is 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile.
What is the SMILES notation for 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile?
The canonical SMILES for 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile is [C-]#[N+]c1cc2c(c3c1C(c1ccccc1)(c1ccccc1)CCC3)c1c(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c3c4c5c(c(C#N)cc4n2c31)C(c1ccccc1)(c1ccccc1)CCC5.
What is the InChIKey of 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile?
The InChIKey is MXSYLPXGBKSIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H53N3/c1-78-65-48-67-69(62-43-25-45-76(73(62)65,55-34-16-6-17-35-55)56-36-18-7-19-37-56)71-64(60-41-23-21-39-58(60)51-28-10-3-11-29-51)47-63(59-40-22-20-38-57(59)50-26-8-2-9-27-50)70-68-61-42-24-44-75(53-30-12-4-13-31-53,54-32-14-5-15-33-54)72(61)52(49-77)46-66(68)79(67)74(70)71/h2-23,26-41,46-48H,24-25,42-45H2.
What are the key properties of 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile?
24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile has a molecular weight of 1008.28 g/mol, XLogP of 19.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-isocyano-6,6,22,22-tetraphenyl-13,15-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.05,10.012,27.017,26.018,23]heptacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4-carbonitrile is sourced from PubChem (CID 171410868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).