9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

C55H34N2OS — CID 171755218

IUPAC9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3c(-c4nc5ccccc5o4)ccc4c3sc3ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C55H34N2OS/c1-2-12-35(13-3-1)36-22-27-40(28-23-36)57(41-29-24-38(25-30-41)48-34-39-15-5-6-16-42(39)44-18-8-9-19-45(44)48)53-47(55-56-49-20-10-11-21-50(49)58-55)32-31-46-52-43-17-7-4-14-37(43)26-33-51(52)59-54(46)53/h1-34H
InChIKeyLAKRIESKNGINEK-UHFFFAOYSA-N
MW770.96 g/mol
LogP16.13
Rot. Bonds6

About 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (PubChem CID 171755218) has the molecular formula C55H34N2OS and a molecular weight of 770.96 g/mol. Its IUPAC name is 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.

Molecular Properties

Compound Name9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
PubChem CID171755218
Molecular FormulaC55H34N2OS
Molecular Weight770.96 g/mol
Exact Mass770.24
IUPAC Name9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3c(-c4nc5ccccc5o4)ccc4c3sc3ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C55H34N2OS/c1-2-12-35(13-3-1)36-22-27-40(28-23-36)57(41-29-24-38(25-30-41)48-34-39-15-5-6-16-42(39)44-18-8-9-19-45(44)48)53-47(55-56-49-20-10-11-21-50(49)58-55)32-31-46-52-43-17-7-4-14-37(43)26-33-51(52)59-54(46)53/h1-34H
InChIKeyLAKRIESKNGINEK-UHFFFAOYSA-N
XLogP16.13
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine with MolForge

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

Launch Full Analysis

Related Compounds

3-(1,3-benzoxazol-2-yl)-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 171754411
N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline
CID 175613332
17-phenyl-N,N-bis(4-phenylphenyl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-amine
CID 170536107
10-(1,3-benzoxazol-2-yl)-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 175613502
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
N-[4-[11-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran-4-yl]phenyl]-N,4-diphenylaniline
CID 171754984
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-yl-3-phenyldibenzothiophen-4-amine
CID 171435403
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(3-phenyldibenzothiophen-4-yl)dibenzofuran-3-amine
CID 171435473
N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 169007799
2-(1,3-benzoxazol-2-yl)-N-phenyl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzofuran-11-amine
CID 171754383
7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 171736391

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The IUPAC name of 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (CID 171755218) is 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.
What is the SMILES notation for 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The canonical SMILES for 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3c(-c4nc5ccccc5o4)ccc4c3sc3ccc5ccccc5c34)cc2)cc1.
What is the InChIKey of 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The InChIKey is LAKRIESKNGINEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2OS/c1-2-12-35(13-3-1)36-22-27-40(28-23-36)57(41-29-24-38(25-30-41)48-34-39-15-5-6-16-42(39)44-18-8-9-19-45(44)48)53-47(55-56-49-20-10-11-21-50(49)58-55)32-31-46-52-43-17-7-4-14-37(43)26-33-51(52)59-54(46)53/h1-34H.
What are the key properties of 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine has a molecular weight of 770.96 g/mol, XLogP of 16.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is sourced from PubChem (CID 171755218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).