5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine

C53H35N3OS — CID 177116840

IUPAC5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc4c23)cc1
InChIInChI=1S/C53H35N3OS/c1-4-16-36(17-5-1)42-22-12-14-26-47(42)56(39-20-8-3-9-21-39)41-32-33-45-50(34-41)58-51-35-48(43-23-10-11-24-44(43)52(45)51)55(38-18-6-2-7-19-38)40-30-28-37(29-31-40)53-54-46-25-13-15-27-49(46)57-53/h1-35H
InChIKeyAHIOONFDHCKNGR-UHFFFAOYSA-N
MW761.95 g/mol
LogP15.62
Rot. Bonds8

About 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine

5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine (PubChem CID 177116840) has the molecular formula C53H35N3OS and a molecular weight of 761.95 g/mol. Its IUPAC name is 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine.

Molecular Properties

Compound Name5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine
PubChem CID177116840
Molecular FormulaC53H35N3OS
Molecular Weight761.95 g/mol
Exact Mass761.25
IUPAC Name5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc4c23)cc1
InChIInChI=1S/C53H35N3OS/c1-4-16-36(17-5-1)42-22-12-14-26-47(42)56(39-20-8-3-9-21-39)41-32-33-45-50(34-41)58-51-35-48(43-23-10-11-24-44(43)52(45)51)55(38-18-6-2-7-19-38)40-30-28-37(29-31-40)53-54-46-25-13-15-27-49(46)57-53/h1-35H
InChIKeyAHIOONFDHCKNGR-UHFFFAOYSA-N
XLogP15.62
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.95
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine with MolForge

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Related Compounds

2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
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N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167127743
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)-N-(2-phenylphenyl)anilino]phenyl]quinoxalin-2-yl]phenyl]-2-phenylaniline
CID 88592158
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 177082409
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 177081805
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 176785597
4-N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59500994
N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 170038101
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-naphthalen-1-yldibenzofuran-3-amine
CID 177081610
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline
CID 174262107
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 177082020

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine?
The IUPAC name of 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine (CID 177116840) is 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine.
What is the SMILES notation for 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine?
The canonical SMILES for 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine is c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc4c23)cc1.
What is the InChIKey of 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine?
The InChIKey is AHIOONFDHCKNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3OS/c1-4-16-36(17-5-1)42-22-12-14-26-47(42)56(39-20-8-3-9-21-39)41-32-33-45-50(34-41)58-51-35-48(43-23-10-11-24-44(43)52(45)51)55(38-18-6-2-7-19-38)40-30-28-37(29-31-40)53-54-46-25-13-15-27-49(46)57-53/h1-35H.
What are the key properties of 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine?
5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine has a molecular weight of 761.95 g/mol, XLogP of 15.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine is sourced from PubChem (CID 177116840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).