7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine

C38H49NO — CID 123855221

IUPAC7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine
SMILESCCC1C=c2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)/c2=N/CCC1C1CCCCO1
InChIInChI=1S/C38H49NO/c1-8-26-25-34-31(27-12-16-29(17-13-27)37(2,3)4)20-21-33(28-14-18-30(19-15-28)38(5,6)7)36(34)39-23-22-32(26)35-11-9-10-24-40-35/h12-21,25-26,32,35H,8-11,22-24H2,1-7H3/b34-25?,39-36-
InChIKeyNZKLIDQOMUUPNB-GLWRTHKPSA-N
MW535.82 g/mol
LogP8.63
Rot. Bonds4

About 7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine

7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine (PubChem CID 123855221) has the molecular formula C38H49NO and a molecular weight of 535.82 g/mol. Its IUPAC name is 7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine.

Molecular Properties

Compound Name7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine
PubChem CID123855221
Molecular FormulaC38H49NO
Molecular Weight535.82 g/mol
Exact Mass535.38
IUPAC Name7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine
SMILESCCC1C=c2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)/c2=N/CCC1C1CCCCO1
InChIInChI=1S/C38H49NO/c1-8-26-25-34-31(27-12-16-29(17-13-27)37(2,3)4)20-21-33(28-14-18-30(19-15-28)38(5,6)7)36(34)39-23-22-32(26)35-11-9-10-24-40-35/h12-21,25-26,32,35H,8-11,22-24H2,1-7H3/b34-25?,39-36-
InChIKeyNZKLIDQOMUUPNB-GLWRTHKPSA-N
XLogP8.63
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.82
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2,2-dimethyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]-N-[(E)-phenylmethylidene]ethanamine
CID 6620640
2-[2-[4-(4-ethylphenyl)phenyl]ethyl]-5-pentyl-5,6-dihydro-4H-1,3-oxazine
CID 20155983
N-[1-(2,6-dimethyloxan-4-yl)ethyl]-1,1-diphenylmethanimine
CID 126599319
(3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane
CID 143633565
5-Cyclohexa-2,4-dien-1-yl-2-[4-[4-[5-(9-cyclohex-2-en-1-yl-2,3,5,6,8a,10a-hexahydroxanthen-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]-3-methylidene-7-phenyl-2,4-dihydroazepine
CID 156300848
2-[3-[3-[3-[(10aR)-9-(cyclohexen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroxanthen-9-yl]phenyl]cyclohexyl]cyclohexyl]-4-cyclohex-3-en-1-yl-6-cyclohexyl-5-methyl-2,3-dihydropyridine
CID 156300907
2,9,9-Trimethyl-7-(4-phenylphenyl)-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909626
N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]-1-phenylmethanimine
CID 1902604
(E)-N-benzylidene-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(p-tolyl)propan-1-amine
CID 3781173
N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]-1-phenylmethanimine
CID 6581364
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]-1-phenylmethanimine
CID 7390371
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]-1-phenylmethanimine
CID 7390372

Frequently Asked Questions

What is the IUPAC name of 7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine?
The IUPAC name of 7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine (CID 123855221) is 7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine.
What is the SMILES notation for 7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine?
The canonical SMILES for 7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine is CCC1C=c2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)/c2=N/CCC1C1CCCCO1.
What is the InChIKey of 7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine?
The InChIKey is NZKLIDQOMUUPNB-GLWRTHKPSA-N. The full InChI is InChI=1S/C38H49NO/c1-8-26-25-34-31(27-12-16-29(17-13-27)37(2,3)4)20-21-33(28-14-18-30(19-15-28)38(5,6)7)36(34)39-23-22-32(26)35-11-9-10-24-40-35/h12-21,25-26,32,35H,8-11,22-24H2,1-7H3/b34-25?,39-36-.
What are the key properties of 7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine?
7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine has a molecular weight of 535.82 g/mol, XLogP of 8.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine is sourced from PubChem (CID 123855221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).