5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile

C60H33N5 — CID 145009651

About 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile

5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 145009651) has the molecular formula C60H33N5 and a molecular weight of 823.96 g/mol. Its IUPAC name is 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 145009651
• Molecular Formula: C60H33N5
• Molecular Weight: 823.96 g/mol
• Exact Mass: 823.27
• IUPAC Name: 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3ccc4c(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C60H33N5/c61-34-36-29-37(35-62)31-40(30-36)43-23-17-38-19-25-49-56(26-20-39-18-24-48(43)59(38)60(39)49)65-57-27-21-41(63-52-13-5-1-9-44(52)45-10-2-6-14-53(45)63)32-50(57)51-33-42(22-28-58(51)65)64-54-15-7-3-11-46(54)47-12-4-8-16-55(47)64/h1-33H
• InChIKey: FAZSSJZNSKVKKJ-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 62.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.96
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile (CID 145009651) is 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3ccc4c(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)ccc5ccc2c3c54)c1.

What is the InChIKey of 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile?

The InChIKey is FAZSSJZNSKVKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H33N5/c61-34-36-29-37(35-62)31-40(30-36)43-23-17-38-19-25-49-56(26-20-39-18-24-48(43)59(38)60(39)49)65-57-27-21-41(63-52-13-5-1-9-44(52)45-10-2-6-14-53(45)63)32-50(57)51-33-42(22-28-58(51)65)64-54-15-7-3-11-46(54)47-12-4-8-16-55(47)64/h1-33H.

What are the key properties of 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile?

5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 823.96 g/mol, XLogP of 15.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[3,6-di(carbazol-9-yl)carbazol-9-yl]pyren-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 145009651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).