N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine

C49H50N2OS — CID 166957443

IUPACN-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine
SMILESCC1C=CC2OC3=C(C2C1)C(N(c1ccc2c(c1)C1C=C(c4ccccc4)C=CC1N2C1C=CCCC1)C1C=CC2=C(C1)SC1C=CCCC21)CC=C3
InChIInChI=1S/C49H50N2OS/c1-31-19-26-45-41(27-31)49-44(16-10-17-46(49)52-45)50(36-21-23-38-37-15-8-9-18-47(37)53-48(38)30-36)35-22-25-43-40(29-35)39-28-33(32-11-4-2-5-12-32)20-24-42(39)51(43)34-13-6-3-7-14-34/h2,4-6,9-13,17-26,28-29,31,34,36-37,39,41-42,44-45,47H,3,7-8,14-16,27,30H2,1H3
InChIKeyJDVUQJWCPNVQEC-UHFFFAOYSA-N
MW715.02 g/mol
LogP11.39
Rot. Bonds5

About N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine

N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine (PubChem CID 166957443) has the molecular formula C49H50N2OS and a molecular weight of 715.02 g/mol. Its IUPAC name is N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine.

Molecular Properties

Compound NameN-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine
PubChem CID166957443
Molecular FormulaC49H50N2OS
Molecular Weight715.02 g/mol
Exact Mass714.36
IUPAC NameN-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine
SMILESCC1C=CC2OC3=C(C2C1)C(N(c1ccc2c(c1)C1C=C(c4ccccc4)C=CC1N2C1C=CCCC1)C1C=CC2=C(C1)SC1C=CCCC21)CC=C3
InChIInChI=1S/C49H50N2OS/c1-31-19-26-45-41(27-31)49-44(16-10-17-46(49)52-45)50(36-21-23-38-37-15-8-9-18-47(37)53-48(38)30-36)35-22-25-43-40(29-35)39-28-33(32-11-4-2-5-12-32)20-24-42(39)51(43)34-13-6-3-7-14-34/h2,4-6,9-13,17-26,28-29,31,34,36-37,39,41-42,44-45,47H,3,7-8,14-16,27,30H2,1H3
InChIKeyJDVUQJWCPNVQEC-UHFFFAOYSA-N
XLogP11.39
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 ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine?
The IUPAC name of N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine (CID 166957443) is N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine.
What is the SMILES notation for N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine?
The canonical SMILES for N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine is CC1C=CC2OC3=C(C2C1)C(N(c1ccc2c(c1)C1C=C(c4ccccc4)C=CC1N2C1C=CCCC1)C1C=CC2=C(C1)SC1C=CCCC21)CC=C3.
What is the InChIKey of N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine?
The InChIKey is JDVUQJWCPNVQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N2OS/c1-31-19-26-45-41(27-31)49-44(16-10-17-46(49)52-45)50(36-21-23-38-37-15-8-9-18-47(37)53-48(38)30-36)35-22-25-43-40(29-35)39-28-33(32-11-4-2-5-12-32)20-24-42(39)51(43)34-13-6-3-7-14-34/h2,4-6,9-13,17-26,28-29,31,34,36-37,39,41-42,44-45,47H,3,7-8,14-16,27,30H2,1H3.
What are the key properties of N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine?
N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine has a molecular weight of 715.02 g/mol, XLogP of 11.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5a,8,9,9a-hexahydrodibenzothiophen-3-yl)-9-cyclohex-2-en-1-yl-N-(8-methyl-1,2,5a,8,9,9a-hexahydrodibenzofuran-1-yl)-6-phenyl-4b,8a-dihydrocarbazol-3-amine is sourced from PubChem (CID 166957443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).