9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole

C36H37N5 — CID 146646733

IUPAC9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole
SMILESC1=CC2=CC3=CC=NC3C(C3CC(C4=NC(c5ccccc5)NC(C5=CCCC=C5)N4)CC=C3C3CC=N3)C2C=C1
InChIInChI=1S/C36H37N5/c1-3-9-23(10-4-1)34-39-35(24-11-5-2-6-12-24)41-36(40-34)27-15-16-29(31-18-20-37-31)30(22-27)32-28-14-8-7-13-25(28)21-26-17-19-38-33(26)32/h1,3-5,7-14,16-17,19-21,27-28,30-35,39H,2,6,15,18,22H2,(H,40,41)
InChIKeyAEHRKLASYGBUNB-UHFFFAOYSA-N
MW539.73 g/mol
LogP6.35
Rot. Bonds5

About 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole

9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole (PubChem CID 146646733) has the molecular formula C36H37N5 and a molecular weight of 539.73 g/mol. Its IUPAC name is 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole.

Molecular Properties

Compound Name9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole
PubChem CID146646733
Molecular FormulaC36H37N5
Molecular Weight539.73 g/mol
Exact Mass539.30
IUPAC Name9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole
SMILESC1=CC2=CC3=CC=NC3C(C3CC(C4=NC(c5ccccc5)NC(C5=CCCC=C5)N4)CC=C3C3CC=N3)C2C=C1
InChIInChI=1S/C36H37N5/c1-3-9-23(10-4-1)34-39-35(24-11-5-2-6-12-24)41-36(40-34)27-15-16-29(31-18-20-37-31)30(22-27)32-28-14-8-7-13-25(28)21-26-17-19-38-33(26)32/h1,3-5,7-14,16-17,19-21,27-28,30-35,39H,2,6,15,18,22H2,(H,40,41)
InChIKeyAEHRKLASYGBUNB-UHFFFAOYSA-N
XLogP6.35
TPSA61.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole?
The IUPAC name of 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole (CID 146646733) is 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole.
What is the SMILES notation for 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole?
The canonical SMILES for 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole is C1=CC2=CC3=CC=NC3C(C3CC(C4=NC(c5ccccc5)NC(C5=CCCC=C5)N4)CC=C3C3CC=N3)C2C=C1.
What is the InChIKey of 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole?
The InChIKey is AEHRKLASYGBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5/c1-3-9-23(10-4-1)34-39-35(24-11-5-2-6-12-24)41-36(40-34)27-15-16-29(31-18-20-37-31)30(22-27)32-28-14-8-7-13-25(28)21-26-17-19-38-33(26)32/h1,3-5,7-14,16-17,19-21,27-28,30-35,39H,2,6,15,18,22H2,(H,40,41).
What are the key properties of 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole?
9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole has a molecular weight of 539.73 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(2-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-2-(2,3-dihydroazet-2-yl)cyclohex-2-en-1-yl]-9,9a-dihydro-8aH-benzo[f]indole is sourced from PubChem (CID 146646733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).