9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine

C48H30N2 — CID 167357307

About 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine

9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine (PubChem CID 167357307) has the molecular formula C48H30N2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine.

Molecular Properties

• Compound Name: 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine
• PubChem CID: 167357307
• Molecular Formula: C48H30N2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.24
• IUPAC Name: 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine
• SMILES: c1ccc(N(c2ccc3c4ccccc4n(-c4ccc5ccccc5c4)c3c2)c2cccc3c2-c2cccc4cc5ccccc5c-3c24)cc1
• InChI: InChI=1S/C48H30N2/c1-2-16-35(17-3-1)49(44-23-11-21-42-47(44)41-20-10-15-34-28-33-14-6-7-18-38(33)48(42)46(34)41)37-26-27-40-39-19-8-9-22-43(39)50(45(40)30-37)36-25-24-31-12-4-5-13-32(31)29-36/h1-30H
• InChIKey: JMTUPPGSXBVJQX-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine?

The IUPAC name of 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine (CID 167357307) is 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine.

What is the SMILES notation for 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine?

The canonical SMILES for 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine is c1ccc(N(c2ccc3c4ccccc4n(-c4ccc5ccccc5c4)c3c2)c2cccc3c2-c2cccc4cc5ccccc5c-3c24)cc1.

What is the InChIKey of 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine?

The InChIKey is JMTUPPGSXBVJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2/c1-2-16-35(17-3-1)49(44-23-11-21-42-47(44)41-20-10-15-34-28-33-14-6-7-18-38(33)48(42)46(34)41)37-26-27-40-39-19-8-9-22-43(39)50(45(40)30-37)36-25-24-31-12-4-5-13-32(31)29-36/h1-30H.

What are the key properties of 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine?

9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine has a molecular weight of 634.78 g/mol, XLogP of 13.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-naphthalen-2-yl-N-(6-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N-phenylcarbazol-2-amine is sourced from PubChem (CID 167357307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).