4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile

C72H44N4 — CID 156667106

About 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile

4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile (PubChem CID 156667106) has the molecular formula C72H44N4 and a molecular weight of 965.17 g/mol. Its IUPAC name is 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile
• PubChem CID: 156667106
• Molecular Formula: C72H44N4
• Molecular Weight: 965.17 g/mol
• Exact Mass: 964.36
• IUPAC Name: 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile
• SMILES: [C-]#[N+]c1cc(C)c(-c2ccc3c4c(cccc24)-c2cc4c(cc2-3)c(-c2ccc(C#N)cc2C)cc2c3cc5c(cc3c(-c3ccc(C#N)cc3C)cc42)-c2ccc(-c3c(C)cc(C#N)cc3C)c3cccc-5c23)c(C)c1
• InChI: InChI=1S/C72H44N4/c1-37-22-43(34-73)14-16-47(37)57-28-66-65(67-30-59-51-12-8-10-49-53(69-39(3)24-45(36-75)25-40(69)4)18-20-55(71(49)51)61(59)32-63(57)67)29-58(48-17-15-44(35-74)23-38(48)2)64-33-62-56-21-19-54(70-41(5)26-46(76-7)27-42(70)6)50-11-9-13-52(72(50)56)60(62)31-68(64)66/h8-33H,1-6H3
• InChIKey: KIVUXMQSCSHQRN-UHFFFAOYSA-N
• XLogP: 19.43
• TPSA: 75.73 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.17
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile?

The IUPAC name of 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile (CID 156667106) is 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile.

What is the SMILES notation for 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile?

The canonical SMILES for 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile is [C-]#[N+]c1cc(C)c(-c2ccc3c4c(cccc24)-c2cc4c(cc2-3)c(-c2ccc(C#N)cc2C)cc2c3cc5c(cc3c(-c3ccc(C#N)cc3C)cc42)-c2ccc(-c3c(C)cc(C#N)cc3C)c3cccc-5c23)c(C)c1.

What is the InChIKey of 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile?

The InChIKey is KIVUXMQSCSHQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N4/c1-37-22-43(34-73)14-16-47(37)57-28-66-65(67-30-59-51-12-8-10-49-53(69-39(3)24-45(36-75)25-40(69)4)18-20-55(71(49)51)61(59)32-63(57)67)29-58(48-17-15-44(35-74)23-38(48)2)64-33-62-56-21-19-54(70-41(5)26-46(76-7)27-42(70)6)50-11-9-13-52(72(50)56)60(62)31-68(64)66/h8-33H,1-6H3.

What are the key properties of 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile?

4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile has a molecular weight of 965.17 g/mol, XLogP of 19.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-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]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 156667106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).