N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine

C45H42N2O — CID 166957119

IUPACN-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine
SMILESCc1ccc(N2C3=C(C=C(c4ccc(N(C5=CCC6CC6=C5)C5=CC=CC6(C)Oc7ccccc7C56)cc4)CC3)C3C=CCCC32)cc1
InChIInChI=1S/C45H42N2O/c1-29-13-19-35(20-14-29)47-40-10-5-3-8-37(40)39-28-32(18-24-41(39)47)30-15-21-34(22-16-30)46(36-23-17-31-26-33(31)27-36)42-11-7-25-45(2)44(42)38-9-4-6-12-43(38)48-45/h3-4,6-9,11-16,19-23,25,27-28,31,37,40,44H,5,10,17-18,24,26H2,1-2H3
InChIKeyFZWYRYGCYFZXSG-UHFFFAOYSA-N
MW626.84 g/mol
LogP10.71
Rot. Bonds5

About N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine

N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine (PubChem CID 166957119) has the molecular formula C45H42N2O and a molecular weight of 626.84 g/mol. Its IUPAC name is N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine.

Molecular Properties

Compound NameN-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine
PubChem CID166957119
Molecular FormulaC45H42N2O
Molecular Weight626.84 g/mol
Exact Mass626.33
IUPAC NameN-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine
SMILESCc1ccc(N2C3=C(C=C(c4ccc(N(C5=CCC6CC6=C5)C5=CC=CC6(C)Oc7ccccc7C56)cc4)CC3)C3C=CCCC32)cc1
InChIInChI=1S/C45H42N2O/c1-29-13-19-35(20-14-29)47-40-10-5-3-8-37(40)39-28-32(18-24-41(39)47)30-15-21-34(22-16-30)46(36-23-17-31-26-33(31)27-36)42-11-7-25-45(2)44(42)38-9-4-6-12-43(38)48-45/h3-4,6-9,11-16,19-23,25,27-28,31,37,40,44H,5,10,17-18,24,26H2,1-2H3
InChIKeyFZWYRYGCYFZXSG-UHFFFAOYSA-N
XLogP10.71
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine with MolForge

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Related Compounds

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CID 126727389
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CID 138582679
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CID 130250529
N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-4b,5,8,8a-tetrahydrofluoren-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,4a,5,6,7,8,9a-octahydrocarbazol-3-amine
CID 139297214

Frequently Asked Questions

What is the IUPAC name of N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine?
The IUPAC name of N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine (CID 166957119) is N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine.
What is the SMILES notation for N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine?
The canonical SMILES for N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine is Cc1ccc(N2C3=C(C=C(c4ccc(N(C5=CCC6CC6=C5)C5=CC=CC6(C)Oc7ccccc7C56)cc4)CC3)C3C=CCCC32)cc1.
What is the InChIKey of N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine?
The InChIKey is FZWYRYGCYFZXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N2O/c1-29-13-19-35(20-14-29)47-40-10-5-3-8-37(40)39-28-32(18-24-41(39)47)30-15-21-34(22-16-30)46(36-23-17-31-26-33(31)27-36)42-11-7-25-45(2)44(42)38-9-4-6-12-43(38)48-45/h3-4,6-9,11-16,19-23,25,27-28,31,37,40,44H,5,10,17-18,24,26H2,1-2H3.
What are the key properties of N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine?
N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine has a molecular weight of 626.84 g/mol, XLogP of 10.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bicyclo[4.1.0]hepta-1,3-dienyl)-4a-methyl-N-[4-[9-(4-methylphenyl)-1,2,4b,7,8,8a-hexahydrocarbazol-3-yl]phenyl]-9bH-dibenzofuran-1-amine is sourced from PubChem (CID 166957119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).