3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole

C54H44N2 — CID 177145381

About 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 177145381) has the molecular formula C54H44N2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 177145381
• Molecular Formula: C54H44N2
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.35
• IUPAC Name: 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5c6c(cc7c5C5CCC7CC5)C5CCC6CC5)cc4)ccc32)cc1
• InChI: InChI=1S/C54H44N2/c1-2-8-40(9-3-1)55-48-12-6-4-10-42(48)46-30-38(24-28-50(46)55)39-25-29-51-47(31-39)43-11-5-7-13-49(43)56(51)41-26-22-37(23-27-41)54-52-35-18-14-33(15-19-35)44(52)32-45-34-16-20-36(21-17-34)53(45)54/h1-13,22-36H,14-21H2
• InChIKey: NFVODCLKKJGNIV-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 177145381) is 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5c6c(cc7c5C5CCC7CC5)C5CCC6CC5)cc4)ccc32)cc1.

What is the InChIKey of 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole?

The InChIKey is NFVODCLKKJGNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2/c1-2-8-40(9-3-1)55-48-12-6-4-10-42(48)46-30-38(24-28-50(46)55)39-25-29-51-47(31-39)43-11-5-7-13-49(43)56(51)41-26-22-37(23-27-41)54-52-35-18-14-33(15-19-35)44(52)32-45-34-16-20-36(21-17-34)53(45)54/h1-13,22-36H,14-21H2.

What are the key properties of 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole?

3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 720.96 g/mol, XLogP of 14.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(3-pentacyclo[10.2.2.25,8.02,11.04,9]octadeca-2(11),3,9-trienyl)phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 177145381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).