3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline

C55H35NOS — CID 138968602

IUPAC3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
SMILESc1ccc(C2=C(c3ccccc3)c3csc4c(-c5ccccc5)c(-c5ccccc5)c(-c5nc(-c6ccccc6)c(-c6ccccc6)c6ccccc56)c(c34)O2)cc1
InChIInChI=1S/C55H35NOS/c1-7-21-36(22-8-1)45-42-33-19-20-34-43(42)52(56-51(45)40-29-15-5-16-30-40)50-47(38-25-11-3-12-26-38)48(39-27-13-4-14-28-39)55-49-44(35-58-55)46(37-23-9-2-10-24-37)53(57-54(49)50)41-31-17-6-18-32-41/h1-35H
InChIKeySFBBGVYXZPLNOJ-UHFFFAOYSA-N
MW757.96 g/mol
LogP15.09
Rot. Bonds7

About 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline

3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline (PubChem CID 138968602) has the molecular formula C55H35NOS and a molecular weight of 757.96 g/mol. Its IUPAC name is 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline.

Molecular Properties

Compound Name3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
PubChem CID138968602
Molecular FormulaC55H35NOS
Molecular Weight757.96 g/mol
Exact Mass757.24
IUPAC Name3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
SMILESc1ccc(C2=C(c3ccccc3)c3csc4c(-c5ccccc5)c(-c5ccccc5)c(-c5nc(-c6ccccc6)c(-c6ccccc6)c6ccccc56)c(c34)O2)cc1
InChIInChI=1S/C55H35NOS/c1-7-21-36(22-8-1)45-42-33-19-20-34-43(42)52(56-51(45)40-29-15-5-16-30-40)50-47(38-25-11-3-12-26-38)48(39-27-13-4-14-28-39)55-49-44(35-58-55)46(37-23-9-2-10-24-37)53(57-54(49)50)41-31-17-6-18-32-41/h1-35H
InChIKeySFBBGVYXZPLNOJ-UHFFFAOYSA-N
XLogP15.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.96
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline?
The IUPAC name of 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline (CID 138968602) is 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline.
What is the SMILES notation for 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline?
The canonical SMILES for 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline is c1ccc(C2=C(c3ccccc3)c3csc4c(-c5ccccc5)c(-c5ccccc5)c(-c5nc(-c6ccccc6)c(-c6ccccc6)c6ccccc56)c(c34)O2)cc1.
What is the InChIKey of 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline?
The InChIKey is SFBBGVYXZPLNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35NOS/c1-7-21-36(22-8-1)45-42-33-19-20-34-43(42)52(56-51(45)40-29-15-5-16-30-40)50-47(38-25-11-3-12-26-38)48(39-27-13-4-14-28-39)55-49-44(35-58-55)46(37-23-9-2-10-24-37)53(57-54(49)50)41-31-17-6-18-32-41/h1-35H.
What are the key properties of 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline?
3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline has a molecular weight of 757.96 g/mol, XLogP of 15.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline is sourced from PubChem (CID 138968602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).