N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine

C58H35NS — CID 169007355

IUPACN-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine
SMILESc1ccc2c(c1)cc(-c1ccc3ccc(N(c4ccc5c(c4)sc4c6ccccc6ccc54)c4ccc5c6ccccc6c6ccccc6c5c4)cc3c1)c1ccccc12
InChIInChI=1S/C58H35NS/c1-4-14-45-37(11-1)24-28-54-53-30-27-43(35-57(53)60-58(45)54)59(42-26-29-52-49-18-7-6-16-47(49)48-17-8-10-20-51(48)56(52)34-42)41-25-23-36-21-22-39(31-40(36)32-41)55-33-38-12-2-3-13-44(38)46-15-5-9-19-50(46)55/h1-35H
InChIKeyBMCNMBHECMZMGJ-UHFFFAOYSA-N
MW777.99 g/mol
LogP17.26
Rot. Bonds4

About N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine

N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine (PubChem CID 169007355) has the molecular formula C58H35NS and a molecular weight of 777.99 g/mol. Its IUPAC name is N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine
PubChem CID169007355
Molecular FormulaC58H35NS
Molecular Weight777.99 g/mol
Exact Mass777.25
IUPAC NameN-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine
SMILESc1ccc2c(c1)cc(-c1ccc3ccc(N(c4ccc5c(c4)sc4c6ccccc6ccc54)c4ccc5c6ccccc6c6ccccc6c5c4)cc3c1)c1ccccc12
InChIInChI=1S/C58H35NS/c1-4-14-45-37(11-1)24-28-54-53-30-27-43(35-57(53)60-58(45)54)59(42-26-29-52-49-18-7-6-16-47(49)48-17-8-10-20-51(48)56(52)34-42)41-25-23-36-21-22-39(31-40(36)32-41)55-33-38-12-2-3-13-44(38)46-15-5-9-19-50(46)55/h1-35H
InChIKeyBMCNMBHECMZMGJ-UHFFFAOYSA-N
XLogP17.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.99
LogP ≤ 517.26
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-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007164
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
CID 167182794
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[1,2-b][1]benzothiol-2-amine
CID 169007267
N-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 166566706
N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 170130743
N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007284
N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 166566603
5-N-naphthalen-2-yl-5-N,18-N,18-N-triphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121259996
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809897
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 163818841
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597

Frequently Asked Questions

What is the IUPAC name of N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine?
The IUPAC name of N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine (CID 169007355) is N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine.
What is the SMILES notation for N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine?
The canonical SMILES for N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine is c1ccc2c(c1)cc(-c1ccc3ccc(N(c4ccc5c(c4)sc4c6ccccc6ccc54)c4ccc5c6ccccc6c6ccccc6c5c4)cc3c1)c1ccccc12.
What is the InChIKey of N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine?
The InChIKey is BMCNMBHECMZMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35NS/c1-4-14-45-37(11-1)24-28-54-53-30-27-43(35-57(53)60-58(45)54)59(42-26-29-52-49-18-7-6-16-47(49)48-17-8-10-20-51(48)56(52)34-42)41-25-23-36-21-22-39(31-40(36)32-41)55-33-38-12-2-3-13-44(38)46-15-5-9-19-50(46)55/h1-35H.
What are the key properties of N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine?
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine has a molecular weight of 777.99 g/mol, XLogP of 17.26, 4 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-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine is sourced from PubChem (CID 169007355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).