N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine

C48H45NOS2 — CID 167396790

IUPACN-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine
SMILESC1=CC(N(C2=CCC(C3=CC4SC5=C(CCC=C5)C4C=C3)C=C2)C2=c3sc4c(c3=CCC2)CCC=C4c2ccccc2)C2C(=C1)OC1=C2CCCC1
InChIInChI=1S/C48H45NOS2/c1-2-11-31(12-3-1)34-15-8-16-37-38-17-9-19-41(48(38)52-47(34)37)49(40-18-10-21-43-46(40)39-14-4-6-20-42(39)50-43)33-26-23-30(24-27-33)32-25-28-36-35-13-5-7-22-44(35)51-45(36)29-32/h1-3,7,10-12,15,17-18,21-23,25-30,36,40,45-46H,4-6,8-9,13-14,16,19-20,24H2
InChIKeyKVWAGYWACINFDD-UHFFFAOYSA-N
MW716.03 g/mol
LogP10.70
Rot. Bonds5

About N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine

N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine (PubChem CID 167396790) has the molecular formula C48H45NOS2 and a molecular weight of 716.03 g/mol. Its IUPAC name is N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine.

Molecular Properties

Compound NameN-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine
PubChem CID167396790
Molecular FormulaC48H45NOS2
Molecular Weight716.03 g/mol
Exact Mass715.29
IUPAC NameN-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine
SMILESC1=CC(N(C2=CCC(C3=CC4SC5=C(CCC=C5)C4C=C3)C=C2)C2=c3sc4c(c3=CCC2)CCC=C4c2ccccc2)C2C(=C1)OC1=C2CCCC1
InChIInChI=1S/C48H45NOS2/c1-2-11-31(12-3-1)34-15-8-16-37-38-17-9-19-41(48(38)52-47(34)37)49(40-18-10-21-43-46(40)39-14-4-6-20-42(39)50-43)33-26-23-30(24-27-33)32-25-28-36-35-13-5-7-22-44(35)51-45(36)29-32/h1-3,7,10-12,15,17-18,21-23,25-30,36,40,45-46H,4-6,8-9,13-14,16,19-20,24H2
InChIKeyKVWAGYWACINFDD-UHFFFAOYSA-N
XLogP10.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.03
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine?
The IUPAC name of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine (CID 167396790) is N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine.
What is the SMILES notation for N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine?
The canonical SMILES for N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine is C1=CC(N(C2=CCC(C3=CC4SC5=C(CCC=C5)C4C=C3)C=C2)C2=c3sc4c(c3=CCC2)CCC=C4c2ccccc2)C2C(=C1)OC1=C2CCCC1.
What is the InChIKey of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine?
The InChIKey is KVWAGYWACINFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45NOS2/c1-2-11-31(12-3-1)34-15-8-16-37-38-17-9-19-41(48(38)52-47(34)37)49(40-18-10-21-43-46(40)39-14-4-6-20-42(39)50-43)33-26-23-30(24-27-33)32-25-28-36-35-13-5-7-22-44(35)51-45(36)29-32/h1-3,7,10-12,15,17-18,21-23,25-30,36,40,45-46H,4-6,8-9,13-14,16,19-20,24H2.
What are the key properties of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine?
N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine has a molecular weight of 716.03 g/mol, XLogP of 10.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine is sourced from PubChem (CID 167396790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).