5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole

C53H49N5 — CID 139569639

About 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole

5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole (PubChem CID 139569639) has the molecular formula C53H49N5 and a molecular weight of 756.01 g/mol. Its IUPAC name is 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole
• PubChem CID: 139569639
• Molecular Formula: C53H49N5
• Molecular Weight: 756.01 g/mol
• Exact Mass: 755.40
• IUPAC Name: 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole
• SMILES: C1=CC(C2NC(C3C=c4ccccc4=C(N4C5=Cc6ccccc6CC5C5C=CC(n6c7c(c8ccccc86)C=CCC7)CC54)C3)=NC(c3ccccc3)N2)=CCC1
• InChI: InChI=1S/C53H49N5/c1-3-15-34(16-4-1)51-54-52(35-17-5-2-6-18-35)56-53(55-51)39-29-38-21-9-10-22-41(38)48(32-39)58-49-31-37-20-8-7-19-36(37)30-45(49)44-28-27-40(33-50(44)58)57-46-25-13-11-23-42(46)43-24-12-14-26-47(43)57/h1,3-5,7-13,15-25,27-29,31,39-40,44-45,50-52,54H,2,6,14,26,30,32-33H2,(H,55,56)
• InChIKey: ZWZZLMXNWWWQJZ-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 44.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.01
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole?

The IUPAC name of 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole (CID 139569639) is 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole.

What is the SMILES notation for 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole?

The canonical SMILES for 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole is C1=CC(C2NC(C3C=c4ccccc4=C(N4C5=Cc6ccccc6CC5C5C=CC(n6c7c(c8ccccc86)C=CCC7)CC54)C3)=NC(c3ccccc3)N2)=CCC1.

What is the InChIKey of 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole?

The InChIKey is ZWZZLMXNWWWQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N5/c1-3-15-34(16-4-1)51-54-52(35-17-5-2-6-18-35)56-53(55-51)39-29-38-21-9-10-22-41(38)48(32-39)58-49-31-37-20-8-7-19-36(37)30-45(49)44-28-27-40(33-50(44)58)57-46-25-13-11-23-42(46)43-24-12-14-26-47(43)57/h1,3-5,7-13,15-25,27-29,31,39-40,44-45,50-52,54H,2,6,14,26,30,32-33H2,(H,55,56).

What are the key properties of 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole?

5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole has a molecular weight of 756.01 g/mol, XLogP of 9.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2,3-dihydronaphthalen-1-yl]-3-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole is sourced from PubChem (CID 139569639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).