2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine

C51H42N6 — CID 176871528

About 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine

2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine (PubChem CID 176871528) has the molecular formula C51H42N6 and a molecular weight of 738.94 g/mol. Its IUPAC name is 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine
• PubChem CID: 176871528
• Molecular Formula: C51H42N6
• Molecular Weight: 738.94 g/mol
• Exact Mass: 738.35
• IUPAC Name: 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(C(=C(c4ccccn4)c4ccccn4)c4cccc(Nc5ccccc5Nc5ccccc5)c4)cc32)c1
• InChI: InChI=1S/C51H42N6/c1-51(2,3)37-28-31-54-48(34-37)57-46-25-10-7-20-40(46)41-27-26-36(33-47(41)57)49(50(44-23-11-13-29-52-44)45-24-12-14-30-53-45)35-16-15-19-39(32-35)56-43-22-9-8-21-42(43)55-38-17-5-4-6-18-38/h4-34,55-56H,1-3H3
• InChIKey: PURXNJLZPAVMPY-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 67.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.94
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine?

The IUPAC name of 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine (CID 176871528) is 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine.

What is the SMILES notation for 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine?

The canonical SMILES for 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(C(=C(c4ccccn4)c4ccccn4)c4cccc(Nc5ccccc5Nc5ccccc5)c4)cc32)c1.

What is the InChIKey of 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine?

The InChIKey is PURXNJLZPAVMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N6/c1-51(2,3)37-28-31-54-48(34-37)57-46-25-10-7-20-40(46)41-27-26-36(33-47(41)57)49(50(44-23-11-13-29-52-44)45-24-12-14-30-53-45)35-16-15-19-39(32-35)56-43-22-9-8-21-42(43)55-38-17-5-4-6-18-38/h4-34,55-56H,1-3H3.

What are the key properties of 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine?

2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine has a molecular weight of 738.94 g/mol, XLogP of 12.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-[1-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2,2-dipyridin-2-ylethenyl]phenyl]-1-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 176871528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).