5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile

C72H46N6 — CID 134292770

About 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile

5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile (PubChem CID 134292770) has the molecular formula C72H46N6 and a molecular weight of 995.20 g/mol. Its IUPAC name is 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile.

Molecular Properties

• Compound Name: 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
• PubChem CID: 134292770
• Molecular Formula: C72H46N6
• Molecular Weight: 995.20 g/mol
• Exact Mass: 994.38
• IUPAC Name: 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3cc(N4c5ccccc5C5C=CC=CC54)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
• InChI: InChI=1S/C72H46N6/c73-45-49-41-72(78-68-34-18-12-28-57(68)60-43-51(36-38-70(60)78)76-65-31-15-9-25-54(65)55-26-10-16-32-66(55)76)58(48-39-61(46-19-3-1-4-20-46)74-62(40-48)47-21-5-2-6-22-47)44-71(49)77-67-33-17-11-27-56(67)59-42-50(35-37-69(59)77)75-63-29-13-7-23-52(63)53-24-8-14-30-64(53)75/h1-44,54,65H
• InChIKey: DYSLCXXHIODQBW-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 54.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.20
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile?

The IUPAC name of 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile (CID 134292770) is 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile.

What is the SMILES notation for 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile?

The canonical SMILES for 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(N4c5ccccc5C5C=CC=CC54)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.

What is the InChIKey of 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile?

The InChIKey is DYSLCXXHIODQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N6/c73-45-49-41-72(78-68-34-18-12-28-57(68)60-43-51(36-38-70(60)78)76-65-31-15-9-25-54(65)55-26-10-16-32-66(55)76)58(48-39-61(46-19-3-1-4-20-46)74-62(40-48)47-21-5-2-6-22-47)44-71(49)77-67-33-17-11-27-56(67)59-42-50(35-37-69(59)77)75-63-29-13-7-23-52(63)53-24-8-14-30-64(53)75/h1-44,54,65H.

What are the key properties of 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile?

5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile has a molecular weight of 995.20 g/mol, XLogP of 17.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 134292770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).