27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile

C54H36N2 — CID 140736029

About 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile

27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile (PubChem CID 140736029) has the molecular formula C54H36N2 and a molecular weight of 712.90 g/mol. Its IUPAC name is 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile.

Molecular Properties

• Compound Name: 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile
• PubChem CID: 140736029
• Molecular Formula: C54H36N2
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.29
• IUPAC Name: 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile
• SMILES: [C-]#[N+]c1cc2c(c3ccccc13)-c1cc3c(cc1C2(C)C)c(-c1ccccc1)c(-c1ccccc1)c1cc2c(cc13)-c1c(cc(C#N)c3ccccc13)C2(C)C
• InChI: InChI=1S/C54H36N2/c1-53(2)44-27-40-38(25-42(44)51-36-22-14-12-20-34(36)33(30-55)24-46(51)53)39-26-43-45(54(3,4)47-29-48(56-5)35-21-13-15-23-37(35)52(43)47)28-41(39)50(32-18-10-7-11-19-32)49(40)31-16-8-6-9-17-31/h6-29H,1-4H3
• InChIKey: GRBRMBMUFFRPHM-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 28.15 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.90
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile?

The IUPAC name of 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile (CID 140736029) is 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile.

What is the SMILES notation for 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile?

The canonical SMILES for 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile is [C-]#[N+]c1cc2c(c3ccccc13)-c1cc3c(cc1C2(C)C)c(-c1ccccc1)c(-c1ccccc1)c1cc2c(cc13)-c1c(cc(C#N)c3ccccc13)C2(C)C.

What is the InChIKey of 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile?

The InChIKey is GRBRMBMUFFRPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2/c1-53(2)44-27-40-38(25-42(44)51-36-22-14-12-20-34(36)33(30-55)24-46(51)53)39-26-43-45(54(3,4)47-29-48(56-5)35-21-13-15-23-37(35)52(43)47)28-41(39)50(32-18-10-7-11-19-32)49(40)31-16-8-6-9-17-31/h6-29H,1-4H3.

What are the key properties of 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile?

27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile has a molecular weight of 712.90 g/mol, XLogP of 14.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 27-isocyano-15,15,24,24-tetramethyl-19,20-diphenylnonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,19,21,23(35),25(34),26,28,30,32-heptadecaene-12-carbonitrile is sourced from PubChem (CID 140736029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).