9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole

C86H58N8 — CID 137369013

About 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole

9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole (PubChem CID 137369013) has the molecular formula C86H58N8 and a molecular weight of 1203.47 g/mol. Its IUPAC name is 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole
• PubChem CID: 137369013
• Molecular Formula: C86H58N8
• Molecular Weight: 1203.47 g/mol
• Exact Mass: 1202.48
• IUPAC Name: 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1-n1c2cc(-c3cccc(-c4ccccc4)n3)ccc2c2ccc(-c3cccc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C86H58N8/c1-55-39-45-79-68(47-55)69-48-56(2)40-46-80(69)93(79)83-52-65(77-53-75(59-27-13-5-14-28-59)89-85(91-77)61-31-17-7-18-32-61)49-70(78-54-76(60-29-15-6-16-30-60)90-86(92-78)62-33-19-8-20-34-62)84(83)94-81-50-63(73-37-21-35-71(87-73)57-23-9-3-10-24-57)41-43-66(81)67-44-42-64(51-82(67)94)74-38-22-36-72(88-74)58-25-11-4-12-26-58/h3-54H,1-2H3
• InChIKey: CLNBCWVMEDDWGF-UHFFFAOYSA-N
• XLogP: 21.54
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.47
LogP ≤ 5	21.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole?

The IUPAC name of 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole (CID 137369013) is 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole.

What is the SMILES notation for 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole?

The canonical SMILES for 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1-n1c2cc(-c3cccc(-c4ccccc4)n3)ccc2c2ccc(-c3cccc(-c4ccccc4)n3)cc21.

What is the InChIKey of 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole?

The InChIKey is CLNBCWVMEDDWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58N8/c1-55-39-45-79-68(47-55)69-48-56(2)40-46-80(69)93(79)83-52-65(77-53-75(59-27-13-5-14-28-59)89-85(91-77)61-31-17-7-18-32-61)49-70(78-54-76(60-29-15-6-16-30-60)90-86(92-78)62-33-19-8-20-34-62)84(83)94-81-50-63(73-37-21-35-71(87-73)57-23-9-3-10-24-57)41-43-66(81)67-44-42-64(51-82(67)94)74-38-22-36-72(88-74)58-25-11-4-12-26-58/h3-54H,1-2H3.

What are the key properties of 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole?

9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole has a molecular weight of 1203.47 g/mol, XLogP of 21.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 137369013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).