5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole

C63H40N6 — CID 90086351

About 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole

5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole (PubChem CID 90086351) has the molecular formula C63H40N6 and a molecular weight of 881.06 g/mol. Its IUPAC name is 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole
• PubChem CID: 90086351
• Molecular Formula: C63H40N6
• Molecular Weight: 881.06 g/mol
• Exact Mass: 880.33
• IUPAC Name: 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc2n3-c2ncc(-c3cccc(-c4ccc5c(n4)c4ccccc4n5-c4ccccc4)c3)cn2)cc1
• InChI: InChI=1S/C63H40N6/c1-4-15-41(16-5-1)43-27-32-59-53(36-43)54-38-45(44-28-31-58-52(37-44)50-23-10-12-25-56(50)67(58)48-19-6-2-7-20-48)29-33-60(54)69(59)63-64-39-47(40-65-63)42-17-14-18-46(35-42)55-30-34-61-62(66-55)51-24-11-13-26-57(51)68(61)49-21-8-3-9-22-49/h1-40H
• InChIKey: KHBXDVJJIUFGCG-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.06
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole?

The IUPAC name of 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole (CID 90086351) is 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole.

What is the SMILES notation for 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole?

The canonical SMILES for 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc2n3-c2ncc(-c3cccc(-c4ccc5c(n4)c4ccccc4n5-c4ccccc4)c3)cn2)cc1.

What is the InChIKey of 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole?

The InChIKey is KHBXDVJJIUFGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N6/c1-4-15-41(16-5-1)43-27-32-59-53(36-43)54-38-45(44-28-31-58-52(37-44)50-23-10-12-25-56(50)67(58)48-19-6-2-7-20-48)29-33-60(54)69(59)63-64-39-47(40-65-63)42-17-14-18-46(35-42)55-30-34-61-62(66-55)51-24-11-13-26-57(51)68(61)49-21-8-3-9-22-49/h1-40H.

What are the key properties of 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole?

5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole has a molecular weight of 881.06 g/mol, XLogP of 15.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-2-[3-[2-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-5-yl]phenyl]pyrido[3,2-b]indole is sourced from PubChem (CID 90086351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).