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

C47H52N2O — CID 139297511

IUPACN-(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
SMILESC1=CC2OC3CCC=CC3C2C(N(C2C=C3C(=CC2)C2C=CC=CC2C32CCCC2)C2C=Cc3c(c4c(n3C3=CCCC=C3)CCCC4)C2)=C1
InChIInChI=1S/C47H52N2O/c1-2-13-31(14-3-1)49-41-19-8-5-16-36(41)38-29-32(24-26-42(38)49)48(43-20-12-22-45-46(43)37-17-6-9-21-44(37)50-45)33-23-25-35-34-15-4-7-18-39(34)47(40(35)30-33)27-10-11-28-47/h2,4,6-7,12-15,17-18,20,22,24-26,30,32-34,37,39,44-46H,1,3,5,8-11,16,19,21,23,27-29H2
InChIKeyNPNDVKYETWFGLK-UHFFFAOYSA-N
MW660.95 g/mol
LogP10.16
Rot. Bonds4

About 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

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 (PubChem CID 139297511) has the molecular formula C47H52N2O and a molecular weight of 660.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID139297511
Molecular FormulaC47H52N2O
Molecular Weight660.95 g/mol
Exact Mass660.41
IUPAC NameN-(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
SMILESC1=CC2OC3CCC=CC3C2C(N(C2C=C3C(=CC2)C2C=CC=CC2C32CCCC2)C2C=Cc3c(c4c(n3C3=CCCC=C3)CCCC4)C2)=C1
InChIInChI=1S/C47H52N2O/c1-2-13-31(14-3-1)49-41-19-8-5-16-36(41)38-29-32(24-26-42(38)49)48(43-20-12-22-45-46(43)37-17-6-9-21-44(37)50-45)33-23-25-35-34-15-4-7-18-39(34)47(40(35)30-33)27-10-11-28-47/h2,4,6-7,12-15,17-18,20,22,24-26,30,32-34,37,39,44-46H,1,3,5,8-11,16,19,21,23,27-29H2
InChIKeyNPNDVKYETWFGLK-UHFFFAOYSA-N
XLogP10.16
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 510.16
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2OC3CCC=CC3C2C(N(C2C=C3C(=CC2)C2C=CC=CC2C32CCCC2)C2C=Cc3c(c4c(n3C3=CCCC=C3)CCCC4)C2)=C1.
What is the InChIKey of 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?
The InChIKey is NPNDVKYETWFGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N2O/c1-2-13-31(14-3-1)49-41-19-8-5-16-36(41)38-29-32(24-26-42(38)49)48(43-20-12-22-45-46(43)37-17-6-9-21-44(37)50-45)33-23-25-35-34-15-4-7-18-39(34)47(40(35)30-33)27-10-11-28-47/h2,4,6-7,12-15,17-18,20,22,24-26,30,32-34,37,39,44-46H,1,3,5,8-11,16,19,21,23,27-29H2.
What are the key properties of 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?
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 has a molecular weight of 660.95 g/mol, XLogP of 10.16, 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)-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 is sourced from PubChem (CID 139297511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).