12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole

C60H40N4 — CID 170206804

About 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole

12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole (PubChem CID 170206804) has the molecular formula C60H40N4 and a molecular weight of 817.01 g/mol. Its IUPAC name is 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole
• PubChem CID: 170206804
• Molecular Formula: C60H40N4
• Molecular Weight: 817.01 g/mol
• Exact Mass: 816.33
• IUPAC Name: 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole
• SMILES: C1=CCCC(n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccc(-c5ccc(-n6c7ccccc7c7ccc8c9ccccc9n(-c9ccccc9)c8c76)cc5)cc4)c32)=C1
• InChI: InChI=1S/C60H40N4/c1-3-15-41(16-4-1)62-52-23-11-7-19-45(52)48-37-38-56-57(58(48)62)51-22-10-14-26-55(51)61(56)43-31-27-39(28-32-43)40-29-33-44(34-30-40)64-54-25-13-9-21-47(54)50-36-35-49-46-20-8-12-24-53(46)63(59(49)60(50)64)42-17-5-2-6-18-42/h1-3,5-15,17-38H,4,16H2
• InChIKey: QHPXFZCYSOXPLJ-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.01
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole?

The IUPAC name of 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole (CID 170206804) is 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole.

What is the SMILES notation for 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole?

The canonical SMILES for 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole is C1=CCCC(n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccc(-c5ccc(-n6c7ccccc7c7ccc8c9ccccc9n(-c9ccccc9)c8c76)cc5)cc4)c32)=C1.

What is the InChIKey of 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole?

The InChIKey is QHPXFZCYSOXPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N4/c1-3-15-41(16-4-1)62-52-23-11-7-19-45(52)48-37-38-56-57(58(48)62)51-22-10-14-26-55(51)61(56)43-31-27-39(28-32-43)40-29-33-44(34-30-40)64-54-25-13-9-21-47(54)50-36-35-49-46-20-8-12-24-53(46)63(59(49)60(50)64)42-17-5-2-6-18-42/h1-3,5-15,17-38H,4,16H2.

What are the key properties of 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole?

12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole has a molecular weight of 817.01 g/mol, XLogP of 15.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-cyclohexa-1,3-dien-1-yl-5-[4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[3,2-c]carbazole is sourced from PubChem (CID 170206804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).