1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene

C33H36N2 — CID 174279173

IUPAC1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene
SMILESC1=CNc2ccccc2N=C1.CCCCCCC1C=c2ccccc2=c2ccc3c(c21)CCCC=3
InChIInChI=1S/C24H28.C9H8N2/c1-2-3-4-5-12-20-17-19-11-7-8-13-21(19)23-16-15-18-10-6-9-14-22(18)24(20)23;1-2-5-9-8(4-1)10-6-3-7-11-9/h7-8,10-11,13,15-17,20H,2-6,9,12,14H2,1H3;1-7,10H
InChIKeyIRYSJJHTZJZLRF-UHFFFAOYSA-N
MW460.67 g/mol
LogP7.27
Rot. Bonds5

About 1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene

1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene (PubChem CID 174279173) has the molecular formula C33H36N2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene.

Molecular Properties

Compound Name1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene
PubChem CID174279173
Molecular FormulaC33H36N2
Molecular Weight460.67 g/mol
Exact Mass460.29
IUPAC Name1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene
SMILESC1=CNc2ccccc2N=C1.CCCCCCC1C=c2ccccc2=c2ccc3c(c21)CCCC=3
InChIInChI=1S/C24H28.C9H8N2/c1-2-3-4-5-12-20-17-19-11-7-8-13-21(19)23-16-15-18-10-6-9-14-22(18)24(20)23;1-2-5-9-8(4-1)10-6-3-7-11-9/h7-8,10-11,13,15-17,20H,2-6,9,12,14H2,1H3;1-7,10H
InChIKeyIRYSJJHTZJZLRF-UHFFFAOYSA-N
XLogP7.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(11Rs)-3,3-dimethyl-11-phenyl-4,5,10,11-tetrahydro-3h-pyrido[4,3-b][1,5]benzodiazepin-2-ium iodide
CID 129843612
7,16-Diphenyl-5,14-dihydrodibenzo[b,i][1,4,8,11]tetraazacyclotetradecine
CID 13726001
7-Propan-2-yl-1,2-dihydroquinoxaline
CID 57990936
N-[(E)-[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline
CID 59844293
n-[(s)-2-Amino-3-phenyl-prop-(e)-ylidene]-n'-methyl-benzene-1,2-diamine
CID 66750878
2,3-diphenyl-10H-pyrido[3,4-b]quinoxaline
CID 67339660
(9E)-9-(aminomethylidene)-10-[3-[4-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]butyl]-11-N-phenyldodecane-1,11-diamine
CID 67951435
(2Z)-2-[3-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a-tetrahydronaphthalen-1-yl)butylidene]-N-phenylheptane-1,7-diamine
CID 67951515
N-[(Z)-5-[4-[(Z)-1-aminopent-3-en-2-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]-2-[4-(1,2-dihydropyridin-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline
CID 68316240
(9R)-8,8,9-trimethyl-7,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepine
CID 70879624
N-[[3-methyl-4-(phenyliminomethyl)-2-bicyclo[3.1.1]hept-3-enylidene]methyl]aniline
CID 72577017
N-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-5-[4-(4-oct-1-en-3-ylcyclohexa-2,4-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]aniline
CID 88530010

Frequently Asked Questions

What is the IUPAC name of 1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene?
The IUPAC name of 1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene (CID 174279173) is 1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene.
What is the SMILES notation for 1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene?
The canonical SMILES for 1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene is C1=CNc2ccccc2N=C1.CCCCCCC1C=c2ccccc2=c2ccc3c(c21)CCCC=3.
What is the InChIKey of 1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene?
The InChIKey is IRYSJJHTZJZLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28.C9H8N2/c1-2-3-4-5-12-20-17-19-11-7-8-13-21(19)23-16-15-18-10-6-9-14-22(18)24(20)23;1-2-5-9-8(4-1)10-6-3-7-11-9/h7-8,10-11,13,15-17,20H,2-6,9,12,14H2,1H3;1-7,10H.
What are the key properties of 1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene?
1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene has a molecular weight of 460.67 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,5-benzodiazepine;5-hexyl-2,3,4,5-tetrahydrochrysene is sourced from PubChem (CID 174279173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).