N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine

C48H48N2OS — CID 166957312

IUPACN-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine
SMILESC1=CCC(C2C=CC3=C(C2)N(c2ccccc2)C2C=CC(N(C4CCc5sc6c(c5C4)CCC=C6)C4CC=CC5=C4C4C=CC=CC4O5)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/h1-7,9-12,14-15,17,19-23,25-26,31-32,34-35,38-39,41-42,44H,8,13,16,18,24,27-30H2
InChIKeyDGTQGTLUZPAWII-UHFFFAOYSA-N
MW700.99 g/mol
LogP10.39
Rot. Bonds5

About N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine

N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine (PubChem CID 166957312) has the molecular formula C48H48N2OS and a molecular weight of 700.99 g/mol. Its IUPAC name is N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine.

Molecular Properties

Compound NameN-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine
PubChem CID166957312
Molecular FormulaC48H48N2OS
Molecular Weight700.99 g/mol
Exact Mass700.35
IUPAC NameN-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine
SMILESC1=CCC(C2C=CC3=C(C2)N(c2ccccc2)C2C=CC(N(C4CCc5sc6c(c5C4)CCC=C6)C4CC=CC5=C4C4C=CC=CC4O5)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/h1-7,9-12,14-15,17,19-23,25-26,31-32,34-35,38-39,41-42,44H,8,13,16,18,24,27-30H2
InChIKeyDGTQGTLUZPAWII-UHFFFAOYSA-N
XLogP10.39
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 ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine?
The IUPAC name of N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine (CID 166957312) is N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine.
What is the SMILES notation for N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine?
The canonical SMILES for N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine is C1=CCC(C2C=CC3=C(C2)N(c2ccccc2)C2C=CC(N(C4CCc5sc6c(c5C4)CCC=C6)C4CC=CC5=C4C4C=CC=CC4O5)CC32)C=C1.
What is the InChIKey of N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine?
The InChIKey is DGTQGTLUZPAWII-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/h1-7,9-12,14-15,17,19-23,25-26,31-32,34-35,38-39,41-42,44H,8,13,16,18,24,27-30H2.
What are the key properties of N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine?
N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine has a molecular weight of 700.99 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,5a,9a-tetrahydrodibenzofuran-1-yl)-7-cyclohexa-2,4-dien-1-yl-N-(1,2,3,4,8,9-hexahydrodibenzothiophen-2-yl)-9-phenyl-3,4,4a,7,8,9a-hexahydrocarbazol-3-amine is sourced from PubChem (CID 166957312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).