N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine

C54H35NS — CID 169007799

IUPACN-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc4sc5c6ccccc6ccc5c34)cc2)cc1
InChIInChI=1S/C54H35NS/c1-2-13-36(14-3-1)37-29-32-42(33-30-37)55(51-23-12-24-52-53(51)48-34-31-38-15-4-7-19-45(38)54(48)56-52)50-22-11-10-18-44(50)39-25-27-40(28-26-39)49-35-41-16-5-6-17-43(41)46-20-8-9-21-47(46)49/h1-35H
InChIKeyZBOUDPWUIHPACZ-UHFFFAOYSA-N
MW729.95 g/mol
LogP15.98
Rot. Bonds6

About N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine

N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine (PubChem CID 169007799) has the molecular formula C54H35NS and a molecular weight of 729.95 g/mol. Its IUPAC name is N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine.

Molecular Properties

Compound NameN-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
PubChem CID169007799
Molecular FormulaC54H35NS
Molecular Weight729.95 g/mol
Exact Mass729.25
IUPAC NameN-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc4sc5c6ccccc6ccc5c34)cc2)cc1
InChIInChI=1S/C54H35NS/c1-2-13-36(14-3-1)37-29-32-42(33-30-37)55(51-23-12-24-52-53(51)48-34-31-38-15-4-7-19-45(38)54(48)56-52)50-22-11-10-18-44(50)39-25-27-40(28-26-39)49-35-41-16-5-6-17-43(41)46-20-8-9-21-47(46)49/h1-35H
InChIKeyZBOUDPWUIHPACZ-UHFFFAOYSA-N
XLogP15.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.95
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
CID 167397663
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167086900
N-[4-(5-phenylnaphthalen-2-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 154605549
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167184559
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164994948
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170135459
8-N,9-N-diphenyl-8-N-(2-phenylphenyl)-9-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,9-diamine
CID 166856579
N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501939
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
The IUPAC name of N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine (CID 169007799) is N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine.
What is the SMILES notation for N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
The canonical SMILES for N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine is c1ccc(-c2ccc(N(c3ccccc3-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc4sc5c6ccccc6ccc5c34)cc2)cc1.
What is the InChIKey of N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
The InChIKey is ZBOUDPWUIHPACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NS/c1-2-13-36(14-3-1)37-29-32-42(33-30-37)55(51-23-12-24-52-53(51)48-34-31-38-15-4-7-19-45(38)54(48)56-52)50-22-11-10-18-44(50)39-25-27-40(28-26-39)49-35-41-16-5-6-17-43(41)46-20-8-9-21-47(46)49/h1-35H.
What are the key properties of N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine has a molecular weight of 729.95 g/mol, XLogP of 15.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine is sourced from PubChem (CID 169007799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).