11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole

C54H34N8 — CID 70912495

About 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole

11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole (PubChem CID 70912495) has the molecular formula C54H34N8 and a molecular weight of 794.92 g/mol. Its IUPAC name is 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole
• PubChem CID: 70912495
• Molecular Formula: C54H34N8
• Molecular Weight: 794.92 g/mol
• Exact Mass: 794.29
• IUPAC Name: 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole
• SMILES: C1=CC(n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ncc5nc(-n6c7ccccc7c7cc8c(cc76)c6ccccc6n8-c6ccccc6)ncc5n4)c32)=CCC1
• InChI: InChI=1S/C54H34N8/c1-3-15-33(16-4-1)59-44-23-11-8-20-36(44)40-30-50-41(29-49(40)59)37-21-9-13-25-46(37)62(50)54-56-32-42-43(58-54)31-55-53(57-42)61-47-26-14-10-22-39(47)51-48(61)28-27-38-35-19-7-12-24-45(35)60(52(38)51)34-17-5-2-6-18-34/h1,3-5,7-32H,2,6H2
• InChIKey: IWAFAEPRYGZJKV-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.92
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole?

The IUPAC name of 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole (CID 70912495) is 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole.

What is the SMILES notation for 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole?

The canonical SMILES for 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole is C1=CC(n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ncc5nc(-n6c7ccccc7c7cc8c(cc76)c6ccccc6n8-c6ccccc6)ncc5n4)c32)=CCC1.

What is the InChIKey of 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole?

The InChIKey is IWAFAEPRYGZJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N8/c1-3-15-33(16-4-1)59-44-23-11-8-20-36(44)40-30-50-41(29-49(40)59)37-21-9-13-25-46(37)62(50)54-56-32-42-43(58-54)31-55-53(57-42)61-47-26-14-10-22-39(47)51-48(61)28-27-38-35-19-7-12-24-45(35)60(52(38)51)34-17-5-2-6-18-34/h1,3-5,7-32H,2,6H2.

What are the key properties of 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole?

11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole has a molecular weight of 794.92 g/mol, XLogP of 13.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[6-(12-cyclohexa-1,5-dien-1-ylindolo[3,2-c]carbazol-5-yl)pyrimido[5,4-d]pyrimidin-2-yl]-5-phenylindolo[3,2-b]carbazole is sourced from PubChem (CID 70912495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).