4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol

C38H27NS — CID 138748381

IUPAC4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol
SMILESSc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3ccc4ccccc4c3c2)cc1-c1ccccc1
InChIInChI=1S/C38H27NS/c40-38-24-23-34(26-37(38)29-11-5-2-6-12-29)39(32-20-17-28(18-21-32)27-9-3-1-4-10-27)33-22-19-31-16-15-30-13-7-8-14-35(30)36(31)25-33/h1-26,40H
InChIKeyNMZZDPQTPNQCBO-UHFFFAOYSA-N
MW529.71 g/mol
LogP11.09
Rot. Bonds5

About 4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol

4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol (PubChem CID 138748381) has the molecular formula C38H27NS and a molecular weight of 529.71 g/mol. Its IUPAC name is 4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol.

Molecular Properties

Compound Name4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol
PubChem CID138748381
Molecular FormulaC38H27NS
Molecular Weight529.71 g/mol
Exact Mass529.19
IUPAC Name4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol
SMILESSc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3ccc4ccccc4c3c2)cc1-c1ccccc1
InChIInChI=1S/C38H27NS/c40-38-24-23-34(26-37(38)29-11-5-2-6-12-29)39(32-20-17-28(18-21-32)27-9-3-1-4-10-27)33-22-19-31-16-15-30-13-7-8-14-35(30)36(31)25-33/h1-26,40H
InChIKeyNMZZDPQTPNQCBO-UHFFFAOYSA-N
XLogP11.09
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-diphenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenanthren-3-amine
CID 177080967
N-(3,4-diphenylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-3-amine
CID 177081043
N-phenanthren-2-yl-N-(4-phenylphenyl)chrysen-3-amine
CID 170135801
N-(3,4-diphenylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]phenanthren-3-amine
CID 177080941
N-(3,4-diphenylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]phenanthren-3-amine
CID 177081062
N-(3,4-diphenylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 177081123
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389
N-(4-naphthalen-2-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]phenanthren-3-amine
CID 168809650

Frequently Asked Questions

What is the IUPAC name of 4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol?
The IUPAC name of 4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol (CID 138748381) is 4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol.
What is the SMILES notation for 4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol?
The canonical SMILES for 4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol is Sc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3ccc4ccccc4c3c2)cc1-c1ccccc1.
What is the InChIKey of 4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol?
The InChIKey is NMZZDPQTPNQCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NS/c40-38-24-23-34(26-37(38)29-11-5-2-6-12-29)39(32-20-17-28(18-21-32)27-9-3-1-4-10-27)33-22-19-31-16-15-30-13-7-8-14-35(30)36(31)25-33/h1-26,40H.
What are the key properties of 4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol?
4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol has a molecular weight of 529.71 g/mol, XLogP of 11.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-phenanthren-3-yl-4-phenylanilino)-2-phenylbenzenethiol is sourced from PubChem (CID 138748381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).