11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine

C34H35N — CID 139402406

IUPAC11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine
SMILESCC(C)C1c2ccccc2CC(CC2c3ccccc3CNc3ccccc32)Cc2ccccc21
InChIInChI=1S/C34H35N/c1-23(2)34-29-15-7-3-11-25(29)19-24(20-26-12-4-8-16-30(26)34)21-32-28-14-6-5-13-27(28)22-35-33-18-10-9-17-31(32)33/h3-18,23-24,32,34-35H,19-22H2,1-2H3
InChIKeyZJMDRUCVSUMNDK-UHFFFAOYSA-N
MW457.66 g/mol
LogP8.34
Rot. Bonds3

About 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine

11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine (PubChem CID 139402406) has the molecular formula C34H35N and a molecular weight of 457.66 g/mol. Its IUPAC name is 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine.

Molecular Properties

Compound Name11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine
PubChem CID139402406
Molecular FormulaC34H35N
Molecular Weight457.66 g/mol
Exact Mass457.28
IUPAC Name11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine
SMILESCC(C)C1c2ccccc2CC(CC2c3ccccc3CNc3ccccc32)Cc2ccccc21
InChIInChI=1S/C34H35N/c1-23(2)34-29-15-7-3-11-25(29)19-24(20-26-12-4-8-16-30(26)34)21-32-28-14-6-5-13-27(28)22-35-33-18-10-9-17-31(32)33/h3-18,23-24,32,34-35H,19-22H2,1-2H3
InChIKeyZJMDRUCVSUMNDK-UHFFFAOYSA-N
XLogP8.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine with MolForge

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Related Compounds

ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 158758490
9-propan-2-yl-9,10-dihydroanthracene;9-propan-2-yl-9H-fluorene
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CID 158376445
N-methyl-N-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)propan-2-amine
CID 106901949
2-[(4-methylcyclohexyl)methyl]-2,3-dihydro-1H-indene
CID 143683497
5-(2,3,4,5-tetrahydro-1H-1-benzazepin-4-yl)pentan-2-ol
CID 70833978
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CID 177335859
3-(4-methylpentyl)-1,2,3,4-tetrahydroquinoline
CID 106781112
3-methyl-1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 64686607
4-(bromomethyl)-1,2,3,4-tetrahydroquinoline
CID 119093179
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CID 23532958

Frequently Asked Questions

What is the IUPAC name of 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine?
The IUPAC name of 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine (CID 139402406) is 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine.
What is the SMILES notation for 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine?
The canonical SMILES for 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine is CC(C)C1c2ccccc2CC(CC2c3ccccc3CNc3ccccc32)Cc2ccccc21.
What is the InChIKey of 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine?
The InChIKey is ZJMDRUCVSUMNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N/c1-23(2)34-29-15-7-3-11-25(29)19-24(20-26-12-4-8-16-30(26)34)21-32-28-14-6-5-13-27(28)22-35-33-18-10-9-17-31(32)33/h3-18,23-24,32,34-35H,19-22H2,1-2H3.
What are the key properties of 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine?
11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine has a molecular weight of 457.66 g/mol, XLogP of 8.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-propan-2-yl-10-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)methyl]-6,11-dihydro-5H-benzo[c][1]benzazepine is sourced from PubChem (CID 139402406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).