3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine

C61H57N6+ — CID 163786140

About 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine

3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 163786140) has the molecular formula C61H57N6+ and a molecular weight of 874.17 g/mol. Its IUPAC name is 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine
• PubChem CID: 163786140
• Molecular Formula: C61H57N6+
• Molecular Weight: 874.17 g/mol
• Exact Mass: 873.46
• IUPAC Name: 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine
• SMILES: NC1C=C(C2NC(C3=CCC(C4=CC=CCC4)C=C3)NC(c3ccc(C4=CCCC=C4)cc3)[NH2+]2)C(n2c3c(c4ccc5c(c6ccccc6n5-c5cccc6ccccc56)c42)C=CCC3)=CC1
• InChI: InChI=1S/C61H56N6/c62-46-34-36-55(67-53-23-11-9-21-48(53)49-35-37-56-57(58(49)67)50-22-10-12-24-54(50)66(56)52-25-13-19-43-18-7-8-20-47(43)52)51(38-46)61-64-59(44-30-26-41(27-31-44)39-14-3-1-4-15-39)63-60(65-61)45-32-28-42(29-33-45)40-16-5-2-6-17-40/h1,3,5,7-10,12-14,16-22,24-26,28-33,35-38,41,46,59-61,63-65H,2,4,6,11,15,23,27,34,62H2/p+1
• InChIKey: MSSMSUSDBZJYAO-UHFFFAOYSA-O
• XLogP: 11.97
• TPSA: 76.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.17
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine?

The IUPAC name of 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine (CID 163786140) is 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine.

What is the SMILES notation for 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine?

The canonical SMILES for 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine is NC1C=C(C2NC(C3=CCC(C4=CC=CCC4)C=C3)NC(c3ccc(C4=CCCC=C4)cc3)[NH2+]2)C(n2c3c(c4ccc5c(c6ccccc6n5-c5cccc6ccccc56)c42)C=CCC3)=CC1.

What is the InChIKey of 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine?

The InChIKey is MSSMSUSDBZJYAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H56N6/c62-46-34-36-55(67-53-23-11-9-21-48(53)49-35-37-56-57(58(49)67)50-22-10-12-24-54(50)66(56)52-25-13-19-43-18-7-8-20-47(43)52)51(38-46)61-64-59(44-30-26-41(27-31-44)39-14-3-1-4-15-39)63-60(65-61)45-32-28-42(29-33-45)40-16-5-2-6-17-40/h1,3,5,7-10,12-14,16-22,24-26,28-33,35-38,41,46,59-61,63-65H,2,4,6,11,15,23,27,34,62H2/p+1.

What are the key properties of 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine?

3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine has a molecular weight of 874.17 g/mol, XLogP of 11.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,3,5-triazinan-1-ium-2-yl]-4-(5-naphthalen-1-yl-10,11-dihydroindolo[3,2-c]carbazol-12-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 163786140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).