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

C48H31NS — CID 169007544

IUPACN-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)sc3ccccc35)c3ccccc3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C48H31NS/c1-2-12-32(13-3-1)33-22-25-37(26-23-33)49(38-27-24-34-29-45-43-19-9-11-21-47(43)50-48(45)31-36(34)28-38)46-20-10-8-18-42(46)44-30-35-14-4-5-15-39(35)40-16-6-7-17-41(40)44/h1-31H
InChIKeyPTYFKDVPLHSOSP-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

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

N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine (PubChem CID 169007544) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
PubChem CID169007544
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)sc3ccccc35)c3ccccc3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C48H31NS/c1-2-12-32(13-3-1)33-22-25-37(26-23-33)49(38-27-24-34-29-45-43-19-9-11-21-47(43)50-48(45)31-36(34)28-38)46-20-10-8-18-42(46)44-30-35-14-4-5-15-39(35)40-16-6-7-17-41(40)44/h1-31H
InChIKeyPTYFKDVPLHSOSP-UHFFFAOYSA-N
XLogP14.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.32
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

2-dibenzothiophen-2-yl-3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 177274441
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007066
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine
CID 169007795
N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502601
N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007551
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183532
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183314
3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 177274580
N-(4-naphthalen-2-ylphenyl)-2-phenanthren-9-yl-N-(4-phenylphenyl)aniline
CID 166566606
N,N-bis(2-phenanthren-9-ylphenyl)-6-phenylnaphthalen-2-amine
CID 142614539
N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007356
N-(4-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501643

Frequently Asked Questions

What is the IUPAC name of N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
The IUPAC name of N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine (CID 169007544) is N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine.
What is the SMILES notation for N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
The canonical SMILES for N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine is c1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)sc3ccccc35)c3ccccc3-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
The InChIKey is PTYFKDVPLHSOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-2-12-32(13-3-1)33-22-25-37(26-23-33)49(38-27-24-34-29-45-43-19-9-11-21-47(43)50-48(45)31-36(34)28-38)46-20-10-8-18-42(46)44-30-35-14-4-5-15-39(35)40-16-6-7-17-41(40)44/h1-31H.
What are the key properties of N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine?
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine has a molecular weight of 653.85 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 169007544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).