3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile

C56H30N2 — CID 156680891

About 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile

3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile (PubChem CID 156680891) has the molecular formula C56H30N2 and a molecular weight of 730.87 g/mol. Its IUPAC name is 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile.

Molecular Properties

• Compound Name: 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile
• PubChem CID: 156680891
• Molecular Formula: C56H30N2
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.24
• IUPAC Name: 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccccc2)cc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cc(C#N)cc(-c6ccccc6)c3)c3c6cccc7cccc(c23)c76)c54)c1
• InChI: InChI=1S/C56H30N2/c1-58-41-29-38(35-15-6-3-7-16-35)28-40(30-41)51-49-31-48-43-20-9-8-19-42(43)44-21-12-24-47(53(44)48)54(49)52(39-26-33(32-57)25-37(27-39)34-13-4-2-5-14-34)56-46-23-11-18-36-17-10-22-45(50(36)46)55(51)56/h2-31H
• InChIKey: NHPAWZAAUXHPPM-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 28.15 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	15.73
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 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile?

The IUPAC name of 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile (CID 156680891) is 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile.

What is the SMILES notation for 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile?

The canonical SMILES for 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile is [C-]#[N+]c1cc(-c2ccccc2)cc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cc(C#N)cc(-c6ccccc6)c3)c3c6cccc7cccc(c23)c76)c54)c1.

What is the InChIKey of 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile?

The InChIKey is NHPAWZAAUXHPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N2/c1-58-41-29-38(35-15-6-3-7-16-35)28-40(30-41)51-49-31-48-43-20-9-8-19-42(43)44-21-12-24-47(53(44)48)54(49)52(39-26-33(32-57)25-37(27-39)34-13-4-2-5-14-34)56-46-23-11-18-36-17-10-22-45(50(36)46)55(51)56/h2-31H.

What are the key properties of 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile?

3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile has a molecular weight of 730.87 g/mol, XLogP of 15.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile is sourced from PubChem (CID 156680891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).