9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole

C45H43N5 — CID 146428502

IUPAC9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole
SMILESCN1C(c2cc(-c3cccc(-c4ccccc4)c3)cnc2N2C3=C(C=CCC3)C3C=CC=CC32)N=C(c2ccccc2)NC1C1C=CCCC1
InChIInChI=1S/C45H43N5/c1-49-43(33-20-9-4-10-21-33)47-42(32-18-7-3-8-19-32)48-45(49)39-29-36(35-23-15-22-34(28-35)31-16-5-2-6-17-31)30-46-44(39)50-40-26-13-11-24-37(40)38-25-12-14-27-41(38)50/h2-3,5-9,11-13,15-20,22-26,28-30,33,37,40,43,45H,4,10,14,21,27H2,1H3,(H,47,48)
InChIKeyKOFDKDJNLHEUPE-UHFFFAOYSA-N
MW653.87 g/mol
LogP9.61
Rot. Bonds6

About 9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole

9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole (PubChem CID 146428502) has the molecular formula C45H43N5 and a molecular weight of 653.87 g/mol. Its IUPAC name is 9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole
PubChem CID146428502
Molecular FormulaC45H43N5
Molecular Weight653.87 g/mol
Exact Mass653.35
IUPAC Name9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole
SMILESCN1C(c2cc(-c3cccc(-c4ccccc4)c3)cnc2N2C3=C(C=CCC3)C3C=CC=CC32)N=C(c2ccccc2)NC1C1C=CCCC1
InChIInChI=1S/C45H43N5/c1-49-43(33-20-9-4-10-21-33)47-42(32-18-7-3-8-19-32)48-45(49)39-29-36(35-23-15-22-34(28-35)31-16-5-2-6-17-31)30-46-44(39)50-40-26-13-11-24-37(40)38-25-12-14-27-41(38)50/h2-3,5-9,11-13,15-20,22-26,28-30,33,37,40,43,45H,4,10,14,21,27H2,1H3,(H,47,48)
InChIKeyKOFDKDJNLHEUPE-UHFFFAOYSA-N
XLogP9.61
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.87
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 163468865
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4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170065918

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole?
The IUPAC name of 9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole (CID 146428502) is 9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole.
What is the SMILES notation for 9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole?
The canonical SMILES for 9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole is CN1C(c2cc(-c3cccc(-c4ccccc4)c3)cnc2N2C3=C(C=CCC3)C3C=CC=CC32)N=C(c2ccccc2)NC1C1C=CCCC1.
What is the InChIKey of 9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole?
The InChIKey is KOFDKDJNLHEUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N5/c1-49-43(33-20-9-4-10-21-33)47-42(32-18-7-3-8-19-32)48-45(49)39-29-36(35-23-15-22-34(28-35)31-16-5-2-6-17-31)30-46-44(39)50-40-26-13-11-24-37(40)38-25-12-14-27-41(38)50/h2-3,5-9,11-13,15-20,22-26,28-30,33,37,40,43,45H,4,10,14,21,27H2,1H3,(H,47,48).
What are the key properties of 9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole?
9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole has a molecular weight of 653.87 g/mol, XLogP of 9.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 146428502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).