N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine

C54H35NS — CID 169007287

IUPACN-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4-c4cc5ccccc5c5ccccc45)c3)c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C54H35NS/c1-2-14-36(15-3-1)37-28-31-41(32-29-37)55(52-27-13-26-49-50-33-30-38-16-4-7-22-45(38)53(50)56-54(49)52)42-19-12-18-39(34-42)43-21-8-9-24-47(43)51-35-40-17-5-6-20-44(40)46-23-10-11-25-48(46)51/h1-35H
InChIKeyBKESITULFQYJKF-UHFFFAOYSA-N
MW729.95 g/mol
LogP15.98
Rot. Bonds6

About N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine

N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine (PubChem CID 169007287) has the molecular formula C54H35NS and a molecular weight of 729.95 g/mol. Its IUPAC name is N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
PubChem CID169007287
Molecular FormulaC54H35NS
Molecular Weight729.95 g/mol
Exact Mass729.25
IUPAC NameN-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4-c4cc5ccccc5c5ccccc45)c3)c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C54H35NS/c1-2-14-36(15-3-1)37-28-31-41(32-29-37)55(52-27-13-26-49-50-33-30-38-16-4-7-22-45(38)53(50)56-54(49)52)42-19-12-18-39(34-42)43-21-8-9-24-47(43)51-35-40-17-5-6-20-44(40)46-23-10-11-25-48(46)51/h1-35H
InChIKeyBKESITULFQYJKF-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-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167277417
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167183460
N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167184240
N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 169007531
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007328
N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167086859
N-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine;N-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine;N-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 158559145
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine
CID 168809687
N-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168788936
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
N-[4-(8-phenylnaphthalen-2-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 176590511

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
The IUPAC name of N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine (CID 169007287) is N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine.
What is the SMILES notation for N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
The canonical SMILES for N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4-c4cc5ccccc5c5ccccc45)c3)c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1.
What is the InChIKey of N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
The InChIKey is BKESITULFQYJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NS/c1-2-14-36(15-3-1)37-28-31-41(32-29-37)55(52-27-13-26-49-50-33-30-38-16-4-7-22-45(38)53(50)56-54(49)52)42-19-12-18-39(34-42)43-21-8-9-24-47(43)51-35-40-17-5-6-20-44(40)46-23-10-11-25-48(46)51/h1-35H.
What are the key properties of N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-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-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine is sourced from PubChem (CID 169007287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).