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

C58H37NS — CID 169007438

IUPACN-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc2cc(-c3ccc(N(c4ccc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)c4cccc5sc6cc7ccccc7cc6c45)cc3)ccc2c1
InChIInChI=1S/C58H37NS/c1-2-11-43-34-46(25-22-38(43)10-1)41-28-32-49(33-29-41)59(55-18-9-19-56-58(55)54-35-44-12-3-4-13-45(44)37-57(54)60-56)48-30-26-40(27-31-48)39-20-23-42(24-21-39)53-36-47-14-5-6-15-50(47)51-16-7-8-17-52(51)53/h1-37H
InChIKeyCOMZIPPEPMBFLD-UHFFFAOYSA-N
MW780.01 g/mol
LogP17.14
Rot. Bonds6

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

N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine (PubChem CID 169007438) has the molecular formula C58H37NS and a molecular weight of 780.01 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
PubChem CID169007438
Molecular FormulaC58H37NS
Molecular Weight780.01 g/mol
Exact Mass779.26
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc2cc(-c3ccc(N(c4ccc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)c4cccc5sc6cc7ccccc7cc6c45)cc3)ccc2c1
InChIInChI=1S/C58H37NS/c1-2-11-43-34-46(25-22-38(43)10-1)41-28-32-49(33-29-41)59(55-18-9-19-56-58(55)54-35-44-12-3-4-13-45(44)37-57(54)60-56)48-30-26-40(27-31-48)39-20-23-42(24-21-39)53-36-47-14-5-6-15-50(47)51-16-7-8-17-52(51)53/h1-37H
InChIKeyCOMZIPPEPMBFLD-UHFFFAOYSA-N
XLogP17.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.01
LogP ≤ 517.14
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-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007066
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-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007142
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
CID 167397663
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-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007356
N-(4-naphthalen-2-ylphenyl)-N-naphtho[2,3-b][1]benzothiol-1-yl-9-phenylcarbazol-3-amine
CID 163883658
N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 169007183
N-(4-naphthalen-2-ylphenyl)-1-phenanthren-9-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177280898
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-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 166055346

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine (CID 169007438) is N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine is c1ccc2cc(-c3ccc(N(c4ccc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)c4cccc5sc6cc7ccccc7cc6c45)cc3)ccc2c1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine?
The InChIKey is COMZIPPEPMBFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NS/c1-2-11-43-34-46(25-22-38(43)10-1)41-28-32-49(33-29-41)59(55-18-9-19-56-58(55)54-35-44-12-3-4-13-45(44)37-57(54)60-56)48-30-26-40(27-31-48)39-20-23-42(24-21-39)53-36-47-14-5-6-15-50(47)51-16-7-8-17-52(51)53/h1-37H.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine?
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine has a molecular weight of 780.01 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine is sourced from PubChem (CID 169007438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).