N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine

C52H33NS — CID 169007066

IUPACN-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)c3cccc4sc5cc6ccccc6cc5c34)cc2)cc1
InChIInChI=1S/C52H33NS/c1-2-11-34(12-3-1)35-23-26-42(27-24-35)53(49-19-10-20-50-52(49)48-31-37-13-4-5-14-38(37)33-51(48)54-50)43-28-25-36-21-22-40(29-41(36)30-43)47-32-39-15-6-7-16-44(39)45-17-8-9-18-46(45)47/h1-33H
InChIKeyKZBAKTQQDDXNHF-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

About N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine

N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine (PubChem CID 169007066) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine.

Molecular Properties

Compound NameN-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
PubChem CID169007066
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)c3cccc4sc5cc6ccccc6cc5c34)cc2)cc1
InChIInChI=1S/C52H33NS/c1-2-11-34(12-3-1)35-23-26-42(27-24-35)53(49-19-10-20-50-52(49)48-31-37-13-4-5-14-38(37)33-51(48)54-50)43-28-25-36-21-22-40(29-41(36)30-43)47-32-39-15-6-7-16-44(39)45-17-8-9-18-46(45)47/h1-33H
InChIKeyKZBAKTQQDDXNHF-UHFFFAOYSA-N
XLogP15.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.91
LogP ≤ 515.47
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-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475
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-[3-[dibenzothiophen-1-yl-(6-phenylnaphthalen-2-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 167086502
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007356
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 174256379
N-phenyl-N-[7-(7-phenylnaphthalen-2-yl)naphthalen-2-yl]dibenzothiophen-1-amine
CID 174255832
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
CID 167397663
N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 169007183
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007142

Frequently Asked Questions

What is the IUPAC name of N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The IUPAC name of N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine (CID 169007066) is N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine.
What is the SMILES notation for N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The canonical SMILES for N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine is c1ccc(-c2ccc(N(c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)c3cccc4sc5cc6ccccc6cc5c34)cc2)cc1.
What is the InChIKey of N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The InChIKey is KZBAKTQQDDXNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-11-34(12-3-1)35-23-26-42(27-24-35)53(49-19-10-20-50-52(49)48-31-37-13-4-5-14-38(37)33-51(48)54-50)43-28-25-36-21-22-40(29-41(36)30-43)47-32-39-15-6-7-16-44(39)45-17-8-9-18-46(45)47/h1-33H.
What are the key properties of N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine has a molecular weight of 703.91 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine is sourced from PubChem (CID 169007066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).