(4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine

C49H50N2OS — CID 166957414

IUPAC(4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine
SMILESCC12C=CC=CC1C1C(N(C3=CCCC4=C3C3C=CCCC3S4)C3C=CC4[C@@H](C3)C3C=CC(c5ccccc5)C[C@H]3N4c3ccccc3)=CC=CC1O2
InChIInChI=1S/C49H50N2OS/c1-49-29-11-10-19-39(49)48-42(20-12-22-44(48)52-49)51(41-21-13-24-46-47(41)37-18-8-9-23-45(37)53-46)35-26-28-40-38(31-35)36-27-25-33(32-14-4-2-5-15-32)30-43(36)50(40)34-16-6-3-7-17-34/h2-8,10-12,14-22,25-29,33,35-40,43-45,48H,9,13,23-24,30-31H2,1H3/t33?,35?,36?,37?,38-,39?,40?,43+,44?,45?,48?,49?/m0/s1
InChIKeyDCBDXSRIMSKEFV-YBVPOPFCSA-N
MW715.02 g/mol
LogP10.83
Rot. Bonds5

About (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine

(4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine (PubChem CID 166957414) has the molecular formula C49H50N2OS and a molecular weight of 715.02 g/mol. Its IUPAC name is (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine.

Molecular Properties

Compound Name(4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine
PubChem CID166957414
Molecular FormulaC49H50N2OS
Molecular Weight715.02 g/mol
Exact Mass714.36
IUPAC Name(4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine
SMILESCC12C=CC=CC1C1C(N(C3=CCCC4=C3C3C=CCCC3S4)C3C=CC4[C@@H](C3)C3C=CC(c5ccccc5)C[C@H]3N4c3ccccc3)=CC=CC1O2
InChIInChI=1S/C49H50N2OS/c1-49-29-11-10-19-39(49)48-42(20-12-22-44(48)52-49)51(41-21-13-24-46-47(41)37-18-8-9-23-45(37)53-46)35-26-28-40-38(31-35)36-27-25-33(32-14-4-2-5-15-32)30-43(36)50(40)34-16-6-3-7-17-34/h2-8,10-12,14-22,25-29,33,35-40,43-45,48H,9,13,23-24,30-31H2,1H3/t33?,35?,36?,37?,38-,39?,40?,43+,44?,45?,48?,49?/m0/s1
InChIKeyDCBDXSRIMSKEFV-YBVPOPFCSA-N
XLogP10.83
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.02
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine?
The IUPAC name of (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine (CID 166957414) is (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine.
What is the SMILES notation for (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine?
The canonical SMILES for (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine is CC12C=CC=CC1C1C(N(C3=CCCC4=C3C3C=CCCC3S4)C3C=CC4[C@@H](C3)C3C=CC(c5ccccc5)C[C@H]3N4c3ccccc3)=CC=CC1O2.
What is the InChIKey of (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine?
The InChIKey is DCBDXSRIMSKEFV-YBVPOPFCSA-N. The full InChI is InChI=1S/C49H50N2OS/c1-49-29-11-10-19-39(49)48-42(20-12-22-44(48)52-49)51(41-21-13-24-46-47(41)37-18-8-9-23-45(37)53-46)35-26-28-40-38(31-35)36-27-25-33(32-14-4-2-5-15-32)30-43(36)50(40)34-16-6-3-7-17-34/h2-8,10-12,14-22,25-29,33,35-40,43-45,48H,9,13,23-24,30-31H2,1H3/t33?,35?,36?,37?,38-,39?,40?,43+,44?,45?,48?,49?/m0/s1.
What are the key properties of (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine?
(4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine has a molecular weight of 715.02 g/mol, XLogP of 10.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-(3,4,5a,6,7,9a-hexahydrodibenzothiophen-1-yl)-N-(5a-methyl-9a,9b-dihydro-4aH-dibenzofuran-1-yl)-7,9-diphenyl-3,4,4a,4b,7,8,8a,9a-octahydrocarbazol-3-amine is sourced from PubChem (CID 166957414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).