N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine

C48H48N2OS — CID 166957231

IUPACN-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine
SMILESC1=CCC(N2c3cc(-c4ccccc4)ccc3C3CC(N(C4=CC=CC5OC6CCC=CC6C45)C4C=CC5SC6=C(C=CCC6)C5C4)C=CC32)C=C1
InChIInChI=1S/C48H48N2OS/c1-3-12-31(13-4-1)32-22-25-36-39-29-34(23-26-41(39)50(43(36)28-32)33-14-5-2-6-15-33)49(35-24-27-47-40(30-35)37-16-8-10-21-46(37)52-47)42-18-11-20-45-48(42)38-17-7-9-19-44(38)51-45/h1-8,11-14,16-18,20,22-28,33-35,38-41,44-45,47-48H,9-10,15,19,21,29-30H2
InChIKeyPUMAVXMCRQVRRG-UHFFFAOYSA-N
MW700.99 g/mol
LogP10.61
Rot. Bonds5

About N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine

N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine (PubChem CID 166957231) has the molecular formula C48H48N2OS and a molecular weight of 700.99 g/mol. Its IUPAC name is N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine.

Molecular Properties

Compound NameN-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine
PubChem CID166957231
Molecular FormulaC48H48N2OS
Molecular Weight700.99 g/mol
Exact Mass700.35
IUPAC NameN-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine
SMILESC1=CCC(N2c3cc(-c4ccccc4)ccc3C3CC(N(C4=CC=CC5OC6CCC=CC6C45)C4C=CC5SC6=C(C=CCC6)C5C4)C=CC32)C=C1
InChIInChI=1S/C48H48N2OS/c1-3-12-31(13-4-1)32-22-25-36-39-29-34(23-26-41(39)50(43(36)28-32)33-14-5-2-6-15-33)49(35-24-27-47-40(30-35)37-16-8-10-21-46(37)52-47)42-18-11-20-45-48(42)38-17-7-9-19-44(38)51-45/h1-8,11-14,16-18,20,22-28,33-35,38-41,44-45,47-48H,9-10,15,19,21,29-30H2
InChIKeyPUMAVXMCRQVRRG-UHFFFAOYSA-N
XLogP10.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.99
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-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)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine?
The IUPAC name of N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine (CID 166957231) is N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine.
What is the SMILES notation for N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine?
The canonical SMILES for N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine is C1=CCC(N2c3cc(-c4ccccc4)ccc3C3CC(N(C4=CC=CC5OC6CCC=CC6C45)C4C=CC5SC6=C(C=CCC6)C5C4)C=CC32)C=C1.
What is the InChIKey of N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine?
The InChIKey is PUMAVXMCRQVRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2OS/c1-3-12-31(13-4-1)32-22-25-36-39-29-34(23-26-41(39)50(43(36)28-32)33-14-5-2-6-15-33)49(35-24-27-47-40(30-35)37-16-8-10-21-46(37)52-47)42-18-11-20-45-48(42)38-17-7-9-19-44(38)51-45/h1-8,11-14,16-18,20,22-28,33-35,38-41,44-45,47-48H,9-10,15,19,21,29-30H2.
What are the key properties of N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine?
N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine has a molecular weight of 700.99 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(1,2,4a,6,7,9b-hexahydrodibenzothiophen-2-yl)-9-cyclohexa-2,4-dien-1-yl-7-phenyl-3,4,4a,9a-tetrahydrocarbazol-3-amine is sourced from PubChem (CID 166957231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).