21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile

C57H32N4 — CID 177263493

IUPAC21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccccc2)cc2c3cc(-c4ccccc4)cc4c3n(c12)-c1cccc2c1C4c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)cc(C#N)c4n-2c13
InChIInChI=1S/C57H32N4/c1-59-49-32-41(37-21-12-5-13-22-37)29-46-45-28-40(36-19-10-4-11-20-36)31-48-52-47-30-39(35-17-8-3-9-18-35)27-44-43-26-38(34-15-6-2-7-16-34)25-42(33-58)54(43)60(55(44)47)50-23-14-24-51(53(50)52)61(56(45)48)57(46)49/h2-32,52H
InChIKeySWAAKTDFNTZGQP-UHFFFAOYSA-N
MW772.91 g/mol
LogP14.78
Rot. Bonds4

About 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile

21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile (PubChem CID 177263493) has the molecular formula C57H32N4 and a molecular weight of 772.91 g/mol. Its IUPAC name is 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile.

Molecular Properties

Compound Name21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile
PubChem CID177263493
Molecular FormulaC57H32N4
Molecular Weight772.91 g/mol
Exact Mass772.26
IUPAC Name21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccccc2)cc2c3cc(-c4ccccc4)cc4c3n(c12)-c1cccc2c1C4c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)cc(C#N)c4n-2c13
InChIInChI=1S/C57H32N4/c1-59-49-32-41(37-21-12-5-13-22-37)29-46-45-28-40(36-19-10-4-11-20-36)31-48-52-47-30-39(35-17-8-3-9-18-35)27-44-43-26-38(34-15-6-2-7-16-34)25-42(33-58)54(43)60(55(44)47)50-23-14-24-51(53(50)52)61(56(45)48)57(46)49/h2-32,52H
InChIKeySWAAKTDFNTZGQP-UHFFFAOYSA-N
XLogP14.78
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-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
4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140827081
2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465
3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
CID 167336392
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603
2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604643
2,5-bis(8-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;2,5-bis(11-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-isocyanobenzonitrile;4-isocyano-2,5-bis(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 157163741
2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140810317

Frequently Asked Questions

What is the IUPAC name of 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile?
The IUPAC name of 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile (CID 177263493) is 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile.
What is the SMILES notation for 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile?
The canonical SMILES for 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile is [C-]#[N+]c1cc(-c2ccccc2)cc2c3cc(-c4ccccc4)cc4c3n(c12)-c1cccc2c1C4c1cc(-c3ccccc3)cc3c4cc(-c5ccccc5)cc(C#N)c4n-2c13.
What is the InChIKey of 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile?
The InChIKey is SWAAKTDFNTZGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4/c1-59-49-32-41(37-21-12-5-13-22-37)29-46-45-28-40(36-19-10-4-11-20-36)31-48-52-47-30-39(35-17-8-3-9-18-35)27-44-43-26-38(34-15-6-2-7-16-34)25-42(33-58)54(43)60(55(44)47)50-23-14-24-51(53(50)52)61(56(45)48)57(46)49/h2-32,52H.
What are the key properties of 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile?
21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile has a molecular weight of 772.91 g/mol, XLogP of 14.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-isocyano-4,9,23,28-tetraphenyl-13,19-diazanonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-11-carbonitrile is sourced from PubChem (CID 177263493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).