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

C45H54N2O — CID 139297211

IUPACN-(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
SMILESCC1(C)c2ccc(N(C3=CC=CC4OC5CCCCC5C34)C3C=CC4C(C3)C3=C(CCCC3)N4C3=CCCC=C3)cc2C2CC=CCC21
InChIInChI=1S/C45H54N2O/c1-45(2)37-18-9-6-15-32(37)35-27-30(23-25-38(35)45)46(41-20-12-22-43-44(41)34-17-8-11-21-42(34)48-43)31-24-26-40-36(28-31)33-16-7-10-19-39(33)47(40)29-13-4-3-5-14-29/h4,6,9,12-14,20,22-27,31-32,34,36-37,40,42-44H,3,5,7-8,10-11,15-19,21,28H2,1-2H3
InChIKeyCQZXMLHOYQMOET-UHFFFAOYSA-N
MW638.94 g/mol
LogP10.55
Rot. Bonds4

About 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

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 (PubChem CID 139297211) has the molecular formula C45H54N2O and a molecular weight of 638.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID139297211
Molecular FormulaC45H54N2O
Molecular Weight638.94 g/mol
Exact Mass638.42
IUPAC NameN-(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
SMILESCC1(C)c2ccc(N(C3=CC=CC4OC5CCCCC5C34)C3C=CC4C(C3)C3=C(CCCC3)N4C3=CCCC=C3)cc2C2CC=CCC21
InChIInChI=1S/C45H54N2O/c1-45(2)37-18-9-6-15-32(37)35-27-30(23-25-38(35)45)46(41-20-12-22-43-44(41)34-17-8-11-21-42(34)48-43)31-24-26-40-36(28-31)33-16-7-10-19-39(33)47(40)29-13-4-3-5-14-29/h4,6,9,12-14,20,22-27,31-32,34,36-37,40,42-44H,3,5,7-8,10-11,15-19,21,28H2,1-2H3
InChIKeyCQZXMLHOYQMOET-UHFFFAOYSA-N
XLogP10.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.94
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4a,5a,6,7,8,9,9a,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 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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccc(N(C3=CC=CC4OC5CCCCC5C34)C3C=CC4C(C3)C3=C(CCCC3)N4C3=CCCC=C3)cc2C2CC=CCC21.
What is the InChIKey of 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?
The InChIKey is CQZXMLHOYQMOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N2O/c1-45(2)37-18-9-6-15-32(37)35-27-30(23-25-38(35)45)46(41-20-12-22-43-44(41)34-17-8-11-21-42(34)48-43)31-24-26-40-36(28-31)33-16-7-10-19-39(33)47(40)29-13-4-3-5-14-29/h4,6,9,12-14,20,22-27,31-32,34,36-37,40,42-44H,3,5,7-8,10-11,15-19,21,28H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 638.94 g/mol, XLogP of 10.55, 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)-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 is sourced from PubChem (CID 139297211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).