4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile

C66H55N7 — CID 139550283

About 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile

4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 139550283) has the molecular formula C66H55N7 and a molecular weight of 946.22 g/mol. Its IUPAC name is 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
• PubChem CID: 139550283
• Molecular Formula: C66H55N7
• Molecular Weight: 946.22 g/mol
• Exact Mass: 945.45
• IUPAC Name: 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
• SMILES: CC1=Cc2c(n(C3=CC(n4c5ccccc5c5cc6c7c(n(-c8ccccc8)c6cc54)CCC=C7)C(C#N)C=C3C3=NC(c4ccccc4)NC(C4C=CC=C(c5ccccc5)C4)N3)c3ccc(C)cc23)CC1
• InChI: InChI=1S/C66H55N7/c1-41-29-31-58-51(33-41)52-34-42(2)30-32-59(52)72(58)63-38-60(73-57-28-15-13-26-50(57)54-37-53-49-25-12-14-27-56(49)71(61(53)39-62(54)73)48-23-10-5-11-24-48)47(40-67)36-55(63)66-69-64(44-19-8-4-9-20-44)68-65(70-66)46-22-16-21-45(35-46)43-17-6-3-7-18-43/h3-13,15-26,28-29,31,33-34,36-39,46-47,60,64-65,68H,14,27,30,32,35H2,1-2H3,(H,69,70)
• InChIKey: SCJRMUYRUHJMIP-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 75.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.22
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?

The IUPAC name of 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 139550283) is 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile.

What is the SMILES notation for 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?

The canonical SMILES for 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile is CC1=Cc2c(n(C3=CC(n4c5ccccc5c5cc6c7c(n(-c8ccccc8)c6cc54)CCC=C7)C(C#N)C=C3C3=NC(c4ccccc4)NC(C4C=CC=C(c5ccccc5)C4)N3)c3ccc(C)cc23)CC1.

What is the InChIKey of 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?

The InChIKey is SCJRMUYRUHJMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55N7/c1-41-29-31-58-51(33-41)52-34-42(2)30-32-59(52)72(58)63-38-60(73-57-28-15-13-26-50(57)54-37-53-49-25-12-14-27-56(49)71(61(53)39-62(54)73)48-23-10-5-11-24-48)47(40-67)36-55(63)66-69-64(44-19-8-4-9-20-44)68-65(70-66)46-22-16-21-45(35-46)43-17-6-3-7-18-43/h3-13,15-26,28-29,31,33-34,36-39,46-47,60,64-65,68H,14,27,30,32,35H2,1-2H3,(H,69,70).

What are the key properties of 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?

4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 946.22 g/mol, XLogP of 14.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 139550283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).