2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole

C44H46N4 — CID 155482976

IUPAC2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole
SMILESCC12CC=CC=C1N(c1ccccc1)C1C3=C(C=CC12)CCC(C1=NC(C2C=CC=CC2)N=C(C2C=CC(C4=CC=CCC4)CC2)N1)=C3
InChIInChI=1S/C44H46N4/c1-44-28-12-11-19-39(44)48(36-17-9-4-10-18-36)40-37-29-35(25-22-32(37)26-27-38(40)44)43-46-41(33-15-7-3-8-16-33)45-42(47-43)34-23-20-31(21-24-34)30-13-5-2-6-14-30/h2-5,7-13,15,17-20,23,26-27,29,31,33-34,38,40-41H,6,14,16,21-22,24-25,28H2,1H3,(H,45,46,47)
InChIKeyGFHGIUAQECDNRU-UHFFFAOYSA-N
MW630.88 g/mol
LogP9.65
Rot. Bonds5

About 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole

2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole (PubChem CID 155482976) has the molecular formula C44H46N4 and a molecular weight of 630.88 g/mol. Its IUPAC name is 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole.

Molecular Properties

Compound Name2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole
PubChem CID155482976
Molecular FormulaC44H46N4
Molecular Weight630.88 g/mol
Exact Mass630.37
IUPAC Name2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole
SMILESCC12CC=CC=C1N(c1ccccc1)C1C3=C(C=CC12)CCC(C1=NC(C2C=CC=CC2)N=C(C2C=CC(C4=CC=CCC4)CC2)N1)=C3
InChIInChI=1S/C44H46N4/c1-44-28-12-11-19-39(44)48(36-17-9-4-10-18-36)40-37-29-35(25-22-32(37)26-27-38(40)44)43-46-41(33-15-7-3-8-16-33)45-42(47-43)34-23-20-31(21-24-34)30-13-5-2-6-14-30/h2-5,7-13,15,17-20,23,26-27,29,31,33-34,38,40-41H,6,14,16,21-22,24-25,28H2,1H3,(H,45,46,47)
InChIKeyGFHGIUAQECDNRU-UHFFFAOYSA-N
XLogP9.65
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole with MolForge

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Related Compounds

1-[(1S)-cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene
CID 153393902
4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 139525718
4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile
CID 139525742
3-(9-cyclohexa-2,4-dien-1-yl-1,2,3,9a-tetrahydrocarbazol-3-yl)-9-[7-(6-cyclohexa-1,3-dien-1-yl-2-phenyl-1,3-diazinan-4-yl)-9,9-dimethyl-3,4-dihydrofluoren-2-yl]carbazole
CID 163984787
9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 145085465
3-cyclohexa-1,3-dien-1-yl-6-[5-[2-[3-[3-(2-methylphenyl)-5-phenylphenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]-9-phenylcarbazole
CID 129298706
4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine
CID 146646696
2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 170228614
9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene
CID 144964110
6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-9-phenyl-2,3,7,8-tetrahydrocarbazol-3-amine
CID 88948411
5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163876255
(4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine
CID 129109661

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole?
The IUPAC name of 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole (CID 155482976) is 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole.
What is the SMILES notation for 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole?
The canonical SMILES for 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole is CC12CC=CC=C1N(c1ccccc1)C1C3=C(C=CC12)CCC(C1=NC(C2C=CC=CC2)N=C(C2C=CC(C4=CC=CCC4)CC2)N1)=C3.
What is the InChIKey of 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole?
The InChIKey is GFHGIUAQECDNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4/c1-44-28-12-11-19-39(44)48(36-17-9-4-10-18-36)40-37-29-35(25-22-32(37)26-27-38(40)44)43-46-41(33-15-7-3-8-16-33)45-42(47-43)34-23-20-31(21-24-34)30-13-5-2-6-14-30/h2-5,7-13,15,17-20,23,26-27,29,31,33-34,38,40-41H,6,14,16,21-22,24-25,28H2,1H3,(H,45,46,47).
What are the key properties of 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole?
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole has a molecular weight of 630.88 g/mol, XLogP of 9.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclohexa-2,4-dien-1-yl-6-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-6b-methyl-11-phenyl-4,6a,7,11a-tetrahydro-3H-benzo[a]carbazole is sourced from PubChem (CID 155482976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).