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

C46H54N2O — CID 139297214

IUPACN-(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
SMILESCC1C=CC(N2C3=C(CCCC3)C3C=C(N(C4=CC=CC5OC6CCC=CC6C45)c4cccc5c4C4CC=CCC4C5(C)C)CCC32)=CC1
InChIInChI=1S/C46H54N2O/c1-29-22-24-30(25-23-29)47-38-17-8-5-12-32(38)35-28-31(26-27-39(35)47)48(41-19-11-21-43-45(41)34-14-6-9-20-42(34)49-43)40-18-10-16-37-44(40)33-13-4-7-15-36(33)46(37,2)3/h4,6-7,10-11,14,16,18-19,21-22,24-25,28-29,33-36,39,42-43,45H,5,8-9,12-13,15,17,20,23,26-27H2,1-3H3
InChIKeyAZRZHTQFFUGUSE-UHFFFAOYSA-N
MW650.95 g/mol
LogP10.92
Rot. Bonds4

About 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

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 (PubChem CID 139297214) has the molecular formula C46H54N2O and a molecular weight of 650.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID139297214
Molecular FormulaC46H54N2O
Molecular Weight650.95 g/mol
Exact Mass650.42
IUPAC NameN-(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
SMILESCC1C=CC(N2C3=C(CCCC3)C3C=C(N(C4=CC=CC5OC6CCC=CC6C45)c4cccc5c4C4CC=CCC4C5(C)C)CCC32)=CC1
InChIInChI=1S/C46H54N2O/c1-29-22-24-30(25-23-29)47-38-17-8-5-12-32(38)35-28-31(26-27-39(35)47)48(41-19-11-21-43-45(41)34-14-6-9-20-42(34)49-43)40-18-10-16-37-44(40)33-13-4-7-15-36(33)46(37,2)3/h4,6-7,10-11,14,16,18-19,21-22,24-25,28-29,33-36,39,42-43,45H,5,8-9,12-13,15,17,20,23,26-27H2,1-3H3
InChIKeyAZRZHTQFFUGUSE-UHFFFAOYSA-N
XLogP10.92
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.95
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-9-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethyl-4b,5,8,8a-tetrahydrofluoren-3-yl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine
CID 139297211
N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine
CID 166957262
5-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2,3,4,5a,7b,10,11,11a,12b-decahydro-[1]benzofuro[3,2-c]carbazole
CID 134390677
N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-9-cyclohexa-1,5-dien-1-yl-N-spiro[2,3,4b,8a-tetrahydrofluorene-9,1'-cyclopentane]-2-yl-3,4,5,6,7,8-hexahydrocarbazol-3-amine
CID 139297511
1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine
CID 130349570
9-[9-[4-[2-(2-bicyclo[3.1.1]hepta-1(6),4-dienyl)-7-methyl-3a,6,7,7a-tetrahydrobenzimidazol-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]-4,4a-dihydrodibenzofuran-4-yl]-6-cyclohexa-1,5-dien-1-yl-1,2,3,4,4b,5,6,8a-octahydrocarbazole
CID 163710919
N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine
CID 166957335
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
9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole
CID 170003729
N,N-diphenyl-7-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]spiro[1,4,4a,9a-tetrahydrofluorene-9,9'-4b,7,8,8a-tetrahydrofluorene]-4'-amine
CID 135218171
3-[4-[6-[4-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohexa-1,3-dien-1-ylpyrimidin-4-yl]phenyl]-3,4,4a,9-tetrahydro-2H-carbazole
CID 163817350
N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine
CID 166957241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=CC(N2C3=C(CCCC3)C3C=C(N(C4=CC=CC5OC6CCC=CC6C45)c4cccc5c4C4CC=CCC4C5(C)C)CCC32)=CC1.
What is the InChIKey of 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?
The InChIKey is AZRZHTQFFUGUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2O/c1-29-22-24-30(25-23-29)47-38-17-8-5-12-32(38)35-28-31(26-27-39(35)47)48(41-19-11-21-43-45(41)34-14-6-9-20-42(34)49-43)40-18-10-16-37-44(40)33-13-4-7-15-36(33)46(37,2)3/h4,6-7,10-11,14,16,18-19,21-22,24-25,28-29,33-36,39,42-43,45H,5,8-9,12-13,15,17,20,23,26-27H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 650.95 g/mol, XLogP of 10.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139297214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).