9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole

C57H49N5 — CID 170082350

About 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole

9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole (PubChem CID 170082350) has the molecular formula C57H49N5 and a molecular weight of 804.05 g/mol. Its IUPAC name is 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole
• PubChem CID: 170082350
• Molecular Formula: C57H49N5
• Molecular Weight: 804.05 g/mol
• Exact Mass: 803.40
• IUPAC Name: 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole
• SMILES: C1=CCC(c2nc(C3=CCCC=C3)nc(C3CC=C(c4ccccc4)CC3)n2)C(N2c3cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3C3C=CCCC32)=C1
• InChI: InChI=1S/C57H49N5/c1-4-16-38(17-5-1)40-28-30-42(31-29-40)56-58-55(41-20-8-3-9-21-41)59-57(60-56)48-24-12-15-27-52(48)62-51-26-14-10-22-45(51)47-34-33-44(37-54(47)62)61-50-25-13-11-23-46(50)49-36-43(32-35-53(49)61)39-18-6-2-7-19-39/h1-2,4-8,10-13,15-23,25,27-28,32-37,42,45,48,51H,3,9,14,24,26,29-31H2
• InChIKey: OZSMANIYSGOMAE-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.05
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
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 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole?

The IUPAC name of 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole (CID 170082350) is 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole.

What is the SMILES notation for 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole?

The canonical SMILES for 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole is C1=CCC(c2nc(C3=CCCC=C3)nc(C3CC=C(c4ccccc4)CC3)n2)C(N2c3cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3C3C=CCCC32)=C1.

What is the InChIKey of 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole?

The InChIKey is OZSMANIYSGOMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49N5/c1-4-16-38(17-5-1)40-28-30-42(31-29-40)56-58-55(41-20-8-3-9-21-41)59-57(60-56)48-24-12-15-27-52(48)62-51-26-14-10-22-45(51)47-34-33-44(37-54(47)62)61-50-25-13-11-23-46(50)49-36-43(32-35-53(49)61)39-18-6-2-7-19-39/h1-2,4-8,10-13,15-23,25,27-28,32-37,42,45,48,51H,3,9,14,24,26,29-31H2.

What are the key properties of 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole?

9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole has a molecular weight of 804.05 g/mol, XLogP of 13.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-[6-[4-cyclohexa-1,5-dien-1-yl-6-(4-phenylcyclohex-3-en-1-yl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-4b,7,8,8a-tetrahydrocarbazol-2-yl]-3-phenylcarbazole is sourced from PubChem (CID 170082350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).