N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine

C48H36N2 — CID 166033573

About N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine

N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine (PubChem CID 166033573) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine.

Molecular Properties

• Compound Name: N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
• PubChem CID: 166033573
• Molecular Formula: C48H36N2
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.29
• IUPAC Name: N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
• SMILES: CC(C)(C)c1ccccc1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2ccc(-n4c5ccccc5c5ccccc54)cc2cc1-3
• InChI: InChI=1S/C48H36N2/c1-48(2,3)44-17-9-12-20-47(44)49(35-13-5-4-6-14-35)36-23-21-31-27-40-42(29-33(31)25-36)41-28-32-22-24-37(26-34(32)30-43(40)41)50-45-18-10-7-15-38(45)39-16-8-11-19-46(39)50/h4-30H,1-3H3
• InChIKey: NTKGYWWWAHCELU-UHFFFAOYSA-N
• XLogP: 13.50
• 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	640.83
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?

The IUPAC name of N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine (CID 166033573) is N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine.

What is the SMILES notation for N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?

The canonical SMILES for N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine is CC(C)(C)c1ccccc1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2ccc(-n4c5ccccc5c5ccccc54)cc2cc1-3.

What is the InChIKey of N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?

The InChIKey is NTKGYWWWAHCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2/c1-48(2,3)44-17-9-12-20-47(44)49(35-13-5-4-6-14-35)36-23-21-31-27-40-42(29-33(31)25-36)41-28-32-22-24-37(26-34(32)30-43(40)41)50-45-18-10-7-15-38(45)39-16-8-11-19-46(39)50/h4-30H,1-3H3.

What are the key properties of N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine?

N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine has a molecular weight of 640.83 g/mol, XLogP of 13.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylphenyl)-16-carbazol-9-yl-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine is sourced from PubChem (CID 166033573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).