9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole

C24H31N — CID 71134578

IUPAC9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole
SMILESCCCCCCC1=CC=C(N2C3=C(CCC=C3)C3C=CC=CC32)CC1
InChIInChI=1S/C24H31N/c1-2-3-4-5-10-19-15-17-20(18-16-19)25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h6,8-9,11,13-15,17,21,23H,2-5,7,10,12,16,18H2,1H3
InChIKeySZHZRGYNHNTMKM-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.59
Rot. Bonds6

About 9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole

9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole (PubChem CID 71134578) has the molecular formula C24H31N and a molecular weight of 333.52 g/mol. Its IUPAC name is 9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole
PubChem CID71134578
Molecular FormulaC24H31N
Molecular Weight333.52 g/mol
Exact Mass333.25
IUPAC Name9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole
SMILESCCCCCCC1=CC=C(N2C3=C(CCC=C3)C3C=CC=CC32)CC1
InChIInChI=1S/C24H31N/c1-2-3-4-5-10-19-15-17-20(18-16-19)25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h6,8-9,11,13-15,17,21,23H,2-5,7,10,12,16,18H2,1H3
InChIKeySZHZRGYNHNTMKM-UHFFFAOYSA-N
XLogP6.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-N-[(2S)-4-[(1S,5R)-3,5-difluorocyclohex-3-en-1-yl]butan-2-yl]-6-methyl-N-prop-2-enylhepta-1,3-dien-3-amine
CID 122647527
1-[3-Methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
CID 134345660
(3aS)-1-ethyl-4-fluoro-3-hexan-3-yl-7-methyl-3a,7a-dihydroindole
CID 143396173
N-[(E)-6-ethenyloct-6-en-3-yl]-6-fluoro-N,4-dimethylcyclohexa-1,5-dien-1-amine
CID 173842377
2-methyl-N-methyldecahydrocyclododeca[b]-pyrrole
CID 129801330
7,7-Diethyl-15,15-difluoro-6-methylidene-5-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8,10,13-pentaene
CID 162582251
1-(3,4,4a,5,6,7-Hexahydronaphthalen-1-yl)-2,2-dimethylpyrrolidine
CID 19937285
4-Methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505368
11,11a,12,12a,13,13a-hexahydro-4aH-indolo[2,1-b][3]benzazepine
CID 21887253
6,9,13,17-Tetramethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-2,4,8,11,15-pentaene
CID 23463443
4-propan-2-yl-1-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-3,6-dihydro-2H-pyridine
CID 57613172
2,3-Dimethyl-1,3,4,4b,8a,9-hexahydroindeno[2,1-c]pyridine
CID 57901447

Frequently Asked Questions

What is the IUPAC name of 9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole?
The IUPAC name of 9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole (CID 71134578) is 9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole.
What is the SMILES notation for 9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole?
The canonical SMILES for 9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole is CCCCCCC1=CC=C(N2C3=C(CCC=C3)C3C=CC=CC32)CC1.
What is the InChIKey of 9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole?
The InChIKey is SZHZRGYNHNTMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N/c1-2-3-4-5-10-19-15-17-20(18-16-19)25-23-13-8-6-11-21(23)22-12-7-9-14-24(22)25/h6,8-9,11,13-15,17,21,23H,2-5,7,10,12,16,18H2,1H3.
What are the key properties of 9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole?
9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole has a molecular weight of 333.52 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hexylcyclohexa-1,3-dien-1-yl)-3,4,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 71134578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).