4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile

C60H37N3 — CID 155614120

About 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile

4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile (PubChem CID 155614120) has the molecular formula C60H37N3 and a molecular weight of 799.98 g/mol. Its IUPAC name is 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile
• PubChem CID: 155614120
• Molecular Formula: C60H37N3
• Molecular Weight: 799.98 g/mol
• Exact Mass: 799.30
• IUPAC Name: 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N2c3ccc(-c4cccc5c4-c4ccccc4C5)cc3-c3cccc4c3C2C(c2ccc(C#N)cc2)c2ccc(-c3cccc5c3-c3ccccc3C5)cc2-4)cc1
• InChI: InChI=1S/C60H37N3/c1-62-44-25-27-45(28-26-44)63-55-30-24-41(49-16-7-12-43-32-39-10-3-5-14-47(39)57(43)49)34-54(55)51-18-8-17-50-53-33-40(48-15-6-11-42-31-38-9-2-4-13-46(38)56(42)48)23-29-52(53)58(60(63)59(50)51)37-21-19-36(35-61)20-22-37/h2-30,33-34,58,60H,31-32H2
• InChIKey: DZKIPWNQELCUOE-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 31.39 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.98
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile?

The IUPAC name of 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile (CID 155614120) is 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile.

What is the SMILES notation for 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile?

The canonical SMILES for 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile is [C-]#[N+]c1ccc(N2c3ccc(-c4cccc5c4-c4ccccc4C5)cc3-c3cccc4c3C2C(c2ccc(C#N)cc2)c2ccc(-c3cccc5c3-c3ccccc3C5)cc2-4)cc1.

What is the InChIKey of 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile?

The InChIKey is DZKIPWNQELCUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3/c1-62-44-25-27-45(28-26-44)63-55-30-24-41(49-16-7-12-43-32-39-10-3-5-14-47(39)57(43)49)34-54(55)51-18-8-17-50-53-33-40(48-15-6-11-42-31-38-9-2-4-13-46(38)56(42)48)23-29-52(53)58(60(63)59(50)51)37-21-19-36(35-61)20-22-37/h2-30,33-34,58,60H,31-32H2.

What are the key properties of 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile?

4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile has a molecular weight of 799.98 g/mol, XLogP of 15.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,16-bis(9H-fluoren-4-yl)-2-(4-isocyanophenyl)-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaen-20-yl]benzonitrile is sourced from PubChem (CID 155614120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).