1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine

C53H42N4OSe — CID 167378701

About 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine

1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine (PubChem CID 167378701) has the molecular formula C53H42N4OSe and a molecular weight of 829.91 g/mol. Its IUPAC name is 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
• PubChem CID: 167378701
• Molecular Formula: C53H42N4OSe
• Molecular Weight: 829.91 g/mol
• Exact Mass: 830.25
• IUPAC Name: 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
• SMILES: CC(C)(C)c1cc(-n2c3ccccc3c3ccc(Oc4cccc(Nc5ccccc5Nc5c(-c6ccccc6)cccc5-c5ccccc5)c4)cc32)nc2[se]ccc12
• InChI: InChI=1S/C53H42N4OSe/c1-53(2,3)45-34-50(56-52-44(45)30-31-59-52)57-48-27-13-10-22-42(48)43-29-28-39(33-49(43)57)58-38-21-14-20-37(32-38)54-46-25-11-12-26-47(46)55-51-40(35-16-6-4-7-17-35)23-15-24-41(51)36-18-8-5-9-19-36/h4-34,54-55H,1-3H3
• InChIKey: CWDAZQVALRBFFI-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 51.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.91
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine?

The IUPAC name of 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine (CID 167378701) is 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine.

What is the SMILES notation for 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine?

The canonical SMILES for 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine is CC(C)(C)c1cc(-n2c3ccccc3c3ccc(Oc4cccc(Nc5ccccc5Nc5c(-c6ccccc6)cccc5-c5ccccc5)c4)cc32)nc2[se]ccc12.

What is the InChIKey of 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine?

The InChIKey is CWDAZQVALRBFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N4OSe/c1-53(2,3)45-34-50(56-52-44(45)30-31-59-52)57-48-27-13-10-22-42(48)43-29-28-39(33-49(43)57)58-38-21-14-20-37(32-38)54-46-25-11-12-26-47(46)55-51-40(35-16-6-4-7-17-35)23-15-24-41(51)36-18-8-5-9-19-36/h4-34,54-55H,1-3H3.

What are the key properties of 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine?

1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine has a molecular weight of 829.91 g/mol, XLogP of 14.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-[9-(4-tert-butylselenopheno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 167378701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).