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

C48H45NOS2 — CID 167396396

IUPACN-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine
SMILESC1=CC2OC3C(=CC=CC3N(C3=CCC(C4=CC5SC6=C(CCC=C6)C5C=C4)C=C3)C3CCC=C4C5=C(SC43)C(c3ccccc3)=CCC5)C2C=C1
InChIInChI=1S/C48H45NOS2/c1-2-11-31(12-3-1)34-15-8-17-39-40-18-10-20-42(48(40)52-47(34)39)49(41-19-9-16-38-35-13-4-6-21-43(35)50-46(38)41)33-26-23-30(24-27-33)32-25-28-37-36-14-5-7-22-44(36)51-45(37)29-32/h1-4,6-7,9,11-13,15-16,18-19,21-23,25-30,35,37,41-43,45-46,48H,5,8,10,14,17,20,24H2
InChIKeyYMMFEOUOZKZESI-UHFFFAOYSA-N
MW716.03 g/mol
LogP11.29
Rot. Bonds5

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

N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine (PubChem CID 167396396) 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-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine.

Molecular Properties

Compound NameN-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine
PubChem CID167396396
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-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine
SMILESC1=CC2OC3C(=CC=CC3N(C3=CCC(C4=CC5SC6=C(CCC=C6)C5C=C4)C=C3)C3CCC=C4C5=C(SC43)C(c3ccccc3)=CCC5)C2C=C1
InChIInChI=1S/C48H45NOS2/c1-2-11-31(12-3-1)34-15-8-17-39-40-18-10-20-42(48(40)52-47(34)39)49(41-19-9-16-38-35-13-4-6-21-43(35)50-46(38)41)33-26-23-30(24-27-33)32-25-28-37-36-14-5-7-22-44(36)51-45(37)29-32/h1-4,6-7,9,11-13,15-16,18-19,21-23,25-30,35,37,41-43,45-46,48H,5,8,10,14,17,20,24H2
InChIKeyYMMFEOUOZKZESI-UHFFFAOYSA-N
XLogP11.29
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 ≤ 511.29
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-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-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-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine?
The IUPAC name of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine (CID 167396396) is N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-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-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine?
The canonical SMILES for N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine is C1=CC2OC3C(=CC=CC3N(C3=CCC(C4=CC5SC6=C(CCC=C6)C5C=C4)C=C3)C3CCC=C4C5=C(SC43)C(c3ccccc3)=CCC5)C2C=C1.
What is the InChIKey of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine?
The InChIKey is YMMFEOUOZKZESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45NOS2/c1-2-11-31(12-3-1)34-15-8-17-39-40-18-10-20-42(48(40)52-47(34)39)49(41-19-9-16-38-35-13-4-6-21-43(35)50-46(38)41)33-26-23-30(24-27-33)32-25-28-37-36-14-5-7-22-44(36)51-45(37)29-32/h1-4,6-7,9,11-13,15-16,18-19,21-23,25-30,35,37,41-43,45-46,48H,5,8,10,14,17,20,24H2.
What are the key properties of N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine?
N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine has a molecular weight of 716.03 g/mol, XLogP of 11.29, 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-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine is sourced from PubChem (CID 167396396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).