5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole

C57H39N7 — CID 129253535

About 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole

5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole (PubChem CID 129253535) has the molecular formula C57H39N7 and a molecular weight of 821.99 g/mol. Its IUPAC name is 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole
• PubChem CID: 129253535
• Molecular Formula: C57H39N7
• Molecular Weight: 821.99 g/mol
• Exact Mass: 821.33
• IUPAC Name: 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole
• SMILES: C=Cc1c(/C=C\C)n(-c2ncc(-n3c4ccccc4c4ncccc43)cn2)c2ccc(-c3ccc4c5ccccc5n(-c5cc(-c6ccccc6)cc(-c6ccccc6)n5)c4c3)cc12
• InChI: InChI=1S/C57H39N7/c1-3-16-49-43(4-2)47-31-39(27-29-52(47)64(49)57-59-35-42(36-60-57)62-51-24-14-12-22-46(51)56-53(62)25-15-30-58-56)40-26-28-45-44-21-11-13-23-50(44)63(54(45)33-40)55-34-41(37-17-7-5-8-18-37)32-48(61-55)38-19-9-6-10-20-38/h3-36H,2H2,1H3/b16-3-
• InChIKey: WVYJQOMILLBRMC-XFQLMFQHSA-N
• XLogP: 14.08
• TPSA: 66.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.99
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole?

The IUPAC name of 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole (CID 129253535) is 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole.

What is the SMILES notation for 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole?

The canonical SMILES for 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole is C=Cc1c(/C=C\C)n(-c2ncc(-n3c4ccccc4c4ncccc43)cn2)c2ccc(-c3ccc4c5ccccc5n(-c5cc(-c6ccccc6)cc(-c6ccccc6)n5)c4c3)cc12.

What is the InChIKey of 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole?

The InChIKey is WVYJQOMILLBRMC-XFQLMFQHSA-N. The full InChI is InChI=1S/C57H39N7/c1-3-16-49-43(4-2)47-31-39(27-29-52(47)64(49)57-59-35-42(36-60-57)62-51-24-14-12-22-46(51)56-53(62)25-15-30-58-56)40-26-28-45-44-21-11-13-23-50(44)63(54(45)33-40)55-34-41(37-17-7-5-8-18-37)32-48(61-55)38-19-9-6-10-20-38/h3-36H,2H2,1H3/b16-3-.

What are the key properties of 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole?

5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole has a molecular weight of 821.99 g/mol, XLogP of 14.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]pyrimidin-5-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 129253535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).