6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine

C39H53NO — CID 123735443

IUPAC6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine
SMILESCCC1c2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)c2C=NCC1CCCCCCOC
InChIInChI=1S/C39H53NO/c1-9-33-30(14-12-10-11-13-25-41-8)26-40-27-36-34(28-15-19-31(20-16-28)38(2,3)4)23-24-35(37(33)36)29-17-21-32(22-18-29)39(5,6)7/h15-24,27,30,33H,9-14,25-26H2,1-8H3
InChIKeyMGBSSUYSFFQPJM-UHFFFAOYSA-N
MW551.86 g/mol
LogP10.75
Rot. Bonds10

About 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine

6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine (PubChem CID 123735443) has the molecular formula C39H53NO and a molecular weight of 551.86 g/mol. Its IUPAC name is 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine.

Molecular Properties

Compound Name6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine
PubChem CID123735443
Molecular FormulaC39H53NO
Molecular Weight551.86 g/mol
Exact Mass551.41
IUPAC Name6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine
SMILESCCC1c2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)c2C=NCC1CCCCCCOC
InChIInChI=1S/C39H53NO/c1-9-33-30(14-12-10-11-13-25-41-8)26-40-27-36-34(28-15-19-31(20-16-28)38(2,3)4)23-24-35(37(33)36)29-17-21-32(22-18-29)39(5,6)7/h15-24,27,30,33H,9-14,25-26H2,1-8H3
InChIKeyMGBSSUYSFFQPJM-UHFFFAOYSA-N
XLogP10.75
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine with MolForge

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Related Compounds

(4Z)-4-methanimidoyl-2-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]hepta-4,6-dien-1-amine
CID 89737203
(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine;ethane
CID 143072138
ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine
CID 143633441
8-Tert-butyl-14-(methoxymethyl)-13,15-dimethyl-12-azatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene
CID 174181187
(2E)-N-[4-(2,4-dimethylphenyl)-2-methylidenebutyl]-4-methyl-2,3-bis(4-methylphenyl)penta-2,4-dien-1-imine
CID 143072139
(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine
CID 143633442

Frequently Asked Questions

What is the IUPAC name of 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine?
The IUPAC name of 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine (CID 123735443) is 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine.
What is the SMILES notation for 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine?
The canonical SMILES for 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine is CCC1c2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)c2C=NCC1CCCCCCOC.
What is the InChIKey of 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine?
The InChIKey is MGBSSUYSFFQPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53NO/c1-9-33-30(14-12-10-11-13-25-41-8)26-40-27-36-34(28-15-19-31(20-16-28)38(2,3)4)23-24-35(37(33)36)29-17-21-32(22-18-29)39(5,6)7/h15-24,27,30,33H,9-14,25-26H2,1-8H3.
What are the key properties of 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine?
6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine has a molecular weight of 551.86 g/mol, XLogP of 10.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine is sourced from PubChem (CID 123735443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).