9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole

C72H45N — CID 126633133

About 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole

9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole (PubChem CID 126633133) has the molecular formula C72H45N and a molecular weight of 924.16 g/mol. Its IUPAC name is 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole
• PubChem CID: 126633133
• Molecular Formula: C72H45N
• Molecular Weight: 924.16 g/mol
• Exact Mass: 923.36
• IUPAC Name: 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole
• SMILES: c1ccc2c(-c3ccc(-c4ccc5c(c4)c4cc(-c6ccc(-c7cccc8ccccc78)cc6)ccc4c4cc6c(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)cccc6cc54)cc3)cccc2c1
• InChI: InChI=1S/C72H45N/c1-3-17-57-48(12-1)14-9-21-59(57)50-30-26-46(27-31-50)53-36-40-62-67(42-53)68-43-54(47-28-32-51(33-29-47)60-22-10-15-49-13-2-4-18-58(49)60)37-41-63(68)70-45-66-55(44-69(62)70)16-11-23-61(66)52-34-38-56(39-35-52)73-71-24-7-5-19-64(71)65-20-6-8-25-72(65)73/h1-45H
• InChIKey: UYWUDWQDMZMLGI-UHFFFAOYSA-N
• XLogP: 20.04
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.16
LogP ≤ 5	20.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole (CID 126633133) is 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole is c1ccc2c(-c3ccc(-c4ccc5c(c4)c4cc(-c6ccc(-c7cccc8ccccc78)cc6)ccc4c4cc6c(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)cccc6cc54)cc3)cccc2c1.

What is the InChIKey of 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole?

The InChIKey is UYWUDWQDMZMLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45N/c1-3-17-57-48(12-1)14-9-21-59(57)50-30-26-46(27-31-50)53-36-40-62-67(42-53)68-43-54(47-28-32-51(33-29-47)60-22-10-15-49-13-2-4-18-58(49)60)37-41-63(68)70-45-66-55(44-69(62)70)16-11-23-61(66)52-34-38-56(39-35-52)73-71-24-7-5-19-64(71)65-20-6-8-25-72(65)73/h1-45H.

What are the key properties of 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole?

9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole has a molecular weight of 924.16 g/mol, XLogP of 20.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3,6-bis(4-naphthalen-1-ylphenyl)benzo[b]triphenylen-10-yl]phenyl]carbazole is sourced from PubChem (CID 126633133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).