N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine

C45H55FN2O — CID 166957347

IUPACN-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine
SMILESCC1(C)c2c(cccc2N(C2=CC=CC3OC4CCCCC4C23)C2CCC3C(C2)C2=C(CCC=C2)N3C2=CCC(F)CC2)C2=CCCCC21
InChIInChI=1S/C45H55FN2O/c1-45(2)36-15-6-3-11-31(36)33-14-9-18-40(44(33)45)48(39-17-10-20-42-43(39)34-13-5-8-19-41(34)49-42)30-25-26-38-35(27-30)32-12-4-7-16-37(32)47(38)29-23-21-28(46)22-24-29/h4,9-12,14,17-18,20,23,28,30,34-36,38,41-43H,3,5-8,13,15-16,19,21-22,24-27H2,1-2H3
InChIKeyODHVXTMQMWTSOM-UHFFFAOYSA-N
MW658.95 g/mol
LogP10.86
Rot. Bonds4

About N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine

N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine (PubChem CID 166957347) has the molecular formula C45H55FN2O and a molecular weight of 658.95 g/mol. Its IUPAC name is N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine.

Molecular Properties

Compound NameN-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine
PubChem CID166957347
Molecular FormulaC45H55FN2O
Molecular Weight658.95 g/mol
Exact Mass658.43
IUPAC NameN-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine
SMILESCC1(C)c2c(cccc2N(C2=CC=CC3OC4CCCCC4C23)C2CCC3C(C2)C2=C(CCC=C2)N3C2=CCC(F)CC2)C2=CCCCC21
InChIInChI=1S/C45H55FN2O/c1-45(2)36-15-6-3-11-31(36)33-14-9-18-40(44(33)45)48(39-17-10-20-42-43(39)34-13-5-8-19-41(34)49-42)30-25-26-38-35(27-30)32-12-4-7-16-37(32)47(38)29-23-21-28(46)22-24-29/h4,9-12,14,17-18,20,23,28,30,34-36,38,41-43H,3,5-8,13,15-16,19,21-22,24-27H2,1-2H3
InChIKeyODHVXTMQMWTSOM-UHFFFAOYSA-N
XLogP10.86
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.95
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine?
The IUPAC name of N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine (CID 166957347) is N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine.
What is the SMILES notation for N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine?
The canonical SMILES for N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine is CC1(C)c2c(cccc2N(C2=CC=CC3OC4CCCCC4C23)C2CCC3C(C2)C2=C(CCC=C2)N3C2=CCC(F)CC2)C2=CCCCC21.
What is the InChIKey of N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine?
The InChIKey is ODHVXTMQMWTSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55FN2O/c1-45(2)36-15-6-3-11-31(36)33-14-9-18-40(44(33)45)48(39-17-10-20-42-43(39)34-13-5-8-19-41(34)49-42)30-25-26-38-35(27-30)32-12-4-7-16-37(32)47(38)29-23-21-28(46)22-24-29/h4,9-12,14,17-18,20,23,28,30,34-36,38,41-43H,3,5-8,13,15-16,19,21-22,24-27H2,1-2H3.
What are the key properties of N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine?
N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine has a molecular weight of 658.95 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-9-(4-fluorocyclohexen-1-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-amine is sourced from PubChem (CID 166957347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).