4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile

C70H40N4 — CID 156667067

About 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile

4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile (PubChem CID 156667067) has the molecular formula C70H40N4 and a molecular weight of 937.12 g/mol. Its IUPAC name is 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile
• PubChem CID: 156667067
• Molecular Formula: C70H40N4
• Molecular Weight: 937.12 g/mol
• Exact Mass: 936.33
• IUPAC Name: 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c4c(cccc24)-c2cc4c(ccc5c6cc7c(cc6c(-c6ccc(C#N)cc6C)cc45)-c4ccc(-c5ccc(C#N)cc5C)c5cccc-7c45)c(-c4ccc(C#N)cc4C)c2-3)c(C)c1
• InChI: InChI=1S/C70H40N4/c1-37-26-41(34-71)12-16-45(37)49-20-23-56-63-32-65-59(47-17-13-42(35-72)27-38(47)2)30-60-51(61(65)31-62(63)54-10-6-8-52(49)67(54)56)21-24-57-64(60)33-66-55-11-7-9-53-50(46-19-15-44(74-5)29-40(46)4)22-25-58(68(53)55)70(66)69(57)48-18-14-43(36-73)28-39(48)3/h6-33H,1-4H3
• InChIKey: KAKCVFTYJCAMEJ-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 75.73 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.12
LogP ≤ 5	18.81
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-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile?

The IUPAC name of 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile (CID 156667067) is 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile.

What is the SMILES notation for 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile?

The canonical SMILES for 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4c(cccc24)-c2cc4c(ccc5c6cc7c(cc6c(-c6ccc(C#N)cc6C)cc45)-c4ccc(-c5ccc(C#N)cc5C)c5cccc-7c45)c(-c4ccc(C#N)cc4C)c2-3)c(C)c1.

What is the InChIKey of 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile?

The InChIKey is KAKCVFTYJCAMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40N4/c1-37-26-41(34-71)12-16-45(37)49-20-23-56-63-32-65-59(47-17-13-42(35-72)27-38(47)2)30-60-51(61(65)31-62(63)54-10-6-8-52(49)67(54)56)21-24-57-64(60)33-66-55-11-7-9-53-50(46-19-15-44(74-5)29-40(46)4)22-25-58(68(53)55)70(66)69(57)48-18-14-43(36-73)28-39(48)3/h6-33H,1-4H3.

What are the key properties of 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile?

4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile has a molecular weight of 937.12 g/mol, XLogP of 18.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-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]-3-methylbenzonitrile is sourced from PubChem (CID 156667067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).