N-(5-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,9-diphenylcarbazol-3-amine

C44H28N2 — CID 167357224

About N-(5-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,9-diphenylcarbazol-3-amine

N-(5-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,9-diphenylcarbazol-3-amine (PubChem CID 167357224) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-(5-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,9-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: N-(5-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,9-diphenylcarbazol-3-amine
• PubChem CID: 167357224
• Molecular Formula: C44H28N2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-(5-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,9-diphenylcarbazol-3-amine
• SMILES: c1ccc(N(c2ccc3c(c2)-c2cccc4cc5ccccc5c-3c24)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C44H28N2/c1-3-14-31(15-4-1)45(34-23-25-42-40(28-34)36-19-9-10-21-41(36)46(42)32-16-5-2-6-17-32)33-22-24-38-39(27-33)37-20-11-13-30-26-29-12-7-8-18-35(29)44(38)43(30)37/h1-28H
• InChIKey: KKPTVPIUJSSBKX-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	12.21
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 N-(5-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,9-diphenylcarbazol-3-amine?

The IUPAC name of N-(5-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,9-diphenylcarbazol-3-amine (CID 167357224) is N-(5-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,9-diphenylcarbazol-3-amine.

What is the SMILES notation for N-(5-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,9-diphenylcarbazol-3-amine?

The canonical SMILES for N-(5-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,9-diphenylcarbazol-3-amine is c1ccc(N(c2ccc3c(c2)-c2cccc4cc5ccccc5c-3c24)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of N-(5-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,9-diphenylcarbazol-3-amine?

The InChIKey is KKPTVPIUJSSBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c1-3-14-31(15-4-1)45(34-23-25-42-40(28-34)36-19-9-10-21-41(36)46(42)32-16-5-2-6-17-32)33-22-24-38-39(27-33)37-20-11-13-30-26-29-12-7-8-18-35(29)44(38)43(30)37/h1-28H.

What are the key properties of N-(5-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,9-diphenylcarbazol-3-amine?

N-(5-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,9-diphenylcarbazol-3-amine has a molecular weight of 584.72 g/mol, XLogP of 12.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-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,9-diphenylcarbazol-3-amine is sourced from PubChem (CID 167357224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).