N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine

C56H35NS — CID 169007142

IUPACN-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc2cc3c(cc2c1)sc1cccc(N(c2ccc(-c4cccc5ccccc45)cc2)c2cc(-c4cc5ccccc5c5ccccc45)cc4ccccc24)c13
InChIInChI=1S/C56H35NS/c1-2-15-39-35-55-51(32-38(39)14-1)56-52(25-12-26-54(56)58-55)57(43-29-27-37(28-30-43)45-24-11-18-36-13-3-6-19-44(36)45)53-34-42(31-40-16-5-8-21-47(40)53)50-33-41-17-4-7-20-46(41)48-22-9-10-23-49(48)50/h1-35H
InChIKeyNFNMHOKYFLCYQA-UHFFFAOYSA-N
MW753.97 g/mol
LogP16.62
Rot. Bonds5

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

N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine (PubChem CID 169007142) has the molecular formula C56H35NS and a molecular weight of 753.97 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine
PubChem CID169007142
Molecular FormulaC56H35NS
Molecular Weight753.97 g/mol
Exact Mass753.25
IUPAC NameN-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc2cc3c(cc2c1)sc1cccc(N(c2ccc(-c4cccc5ccccc45)cc2)c2cc(-c4cc5ccccc5c5ccccc45)cc4ccccc24)c13
InChIInChI=1S/C56H35NS/c1-2-15-39-35-55-51(32-38(39)14-1)56-52(25-12-26-54(56)58-55)57(43-29-27-37(28-30-43)45-24-11-18-36-13-3-6-19-44(36)45)53-34-42(31-40-16-5-8-21-47(40)53)50-33-41-17-4-7-20-46(41)48-22-9-10-23-49(48)50/h1-35H
InChIKeyNFNMHOKYFLCYQA-UHFFFAOYSA-N
XLogP16.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.97
LogP ≤ 516.62
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-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
CID 169007438
N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007551
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475
N-[4-(2-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-1-amine;N-[4-(2-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-1-amine;N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-1-amine;N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-1-amine
CID 163621993
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007066
N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007356
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007267
N-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-4-amine
CID 170272726
N-[4-(5-phenylnaphthalen-2-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 154605549
N-(5-naphthalen-1-yl-2-phenylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167235577
N-(4-naphthalen-1-ylphenyl)-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-1-amine
CID 139363107
N-(3-dibenzothiophen-1-yl-4-phenanthren-9-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-amine
CID 170054530

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine (CID 169007142) is N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine is c1ccc2cc3c(cc2c1)sc1cccc(N(c2ccc(-c4cccc5ccccc45)cc2)c2cc(-c4cc5ccccc5c5ccccc45)cc4ccccc24)c13.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine?
The InChIKey is NFNMHOKYFLCYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NS/c1-2-15-39-35-55-51(32-38(39)14-1)56-52(25-12-26-54(56)58-55)57(43-29-27-37(28-30-43)45-24-11-18-36-13-3-6-19-44(36)45)53-34-42(31-40-16-5-8-21-47(40)53)50-33-41-17-4-7-20-46(41)48-22-9-10-23-49(48)50/h1-35H.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine?
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine has a molecular weight of 753.97 g/mol, XLogP of 16.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine is sourced from PubChem (CID 169007142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).