11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine

C35H31N3 — CID 140683037

IUPAC11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine
SMILESCc1ccnc(-c2ccc3c(c2)N(c2cccc(-c4cc(C(C)(C)C)ccn4)c2)c2ccccc2C=C3)c1
InChIInChI=1S/C35H31N3/c1-24-16-18-36-31(20-24)28-15-14-26-13-12-25-8-5-6-11-33(25)38(34(26)22-28)30-10-7-9-27(21-30)32-23-29(17-19-37-32)35(2,3)4/h5-23H,1-4H3
InChIKeyKAYHISBSIXYJBR-UHFFFAOYSA-N
MW493.65 g/mol
LogP9.37
Rot. Bonds3

About 11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine

11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine (PubChem CID 140683037) has the molecular formula C35H31N3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine
PubChem CID140683037
Molecular FormulaC35H31N3
Molecular Weight493.65 g/mol
Exact Mass493.25
IUPAC Name11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine
SMILESCc1ccnc(-c2ccc3c(c2)N(c2cccc(-c4cc(C(C)(C)C)ccn4)c2)c2ccccc2C=C3)c1
InChIInChI=1S/C35H31N3/c1-24-16-18-36-31(20-24)28-15-14-26-13-12-25-8-5-6-11-33(25)38(34(26)22-28)30-10-7-9-27(21-30)32-23-29(17-19-37-32)35(2,3)4/h5-23H,1-4H3
InChIKeyKAYHISBSIXYJBR-UHFFFAOYSA-N
XLogP9.37
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
CID 140683050
11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine
CID 140683150
2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine
CID 162498306
tris(4-tert-butyl-2-(3-phenylphenyl)pyridine);iridium(3+)
CID 161156371
2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine
CID 140683712
4-tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)phenyl]-6-phenylpyridine
CID 170196288
2-[3-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146586988
silver bis(4-methyl-2-phenylpyridine)
CID 140722040
5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline
CID 171751572
11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine
CID 121444414
5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(2,4-dimethylphenyl)quinoxaline
CID 171751482
2-pyridin-2-yl-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine
CID 90089781

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine?
The IUPAC name of 11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine (CID 140683037) is 11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine.
What is the SMILES notation for 11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine?
The canonical SMILES for 11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine is Cc1ccnc(-c2ccc3c(c2)N(c2cccc(-c4cc(C(C)(C)C)ccn4)c2)c2ccccc2C=C3)c1.
What is the InChIKey of 11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine?
The InChIKey is KAYHISBSIXYJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3/c1-24-16-18-36-31(20-24)28-15-14-26-13-12-25-8-5-6-11-33(25)38(34(26)22-28)30-10-7-9-27(21-30)32-23-29(17-19-37-32)35(2,3)4/h5-23H,1-4H3.
What are the key properties of 11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine?
11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine has a molecular weight of 493.65 g/mol, XLogP of 9.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine is sourced from PubChem (CID 140683037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).