N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine

C52H33NS — CID 167184454

IUPACN-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)c3ccc4cc5sc6ccccc6c5cc4c3)c2)cc1
InChIInChI=1S/C52H33NS/c1-2-11-34(12-3-1)37-14-10-15-42(29-37)53(43-28-25-38-33-51-49(32-40(38)30-43)46-18-8-9-20-50(46)54-51)41-26-23-36(24-27-41)48-31-39-22-21-35-13-4-5-16-44(35)52(39)47-19-7-6-17-45(47)48/h1-33H
InChIKeyLEKMUEAXWHROKN-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

About N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine

N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine (PubChem CID 167184454) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine
PubChem CID167184454
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)c3ccc4cc5sc6ccccc6c5cc4c3)c2)cc1
InChIInChI=1S/C52H33NS/c1-2-11-34(12-3-1)37-14-10-15-42(29-37)53(43-28-25-38-33-51-49(32-40(38)30-43)46-18-8-9-20-50(46)54-51)41-26-23-36(24-27-41)48-31-39-22-21-35-13-4-5-16-44(35)52(39)47-19-7-6-17-45(47)48/h1-33H
InChIKeyLEKMUEAXWHROKN-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-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183314
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183532
N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167184438
3-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167183914
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-phenyl-N-(4-phenylphenyl)-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721887
N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 135277605
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
N-[7-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174256225

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine (CID 167184454) is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine is c1ccc(-c2cccc(N(c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)c3ccc4cc5sc6ccccc6c5cc4c3)c2)cc1.
What is the InChIKey of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine?
The InChIKey is LEKMUEAXWHROKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-11-34(12-3-1)37-14-10-15-42(29-37)53(43-28-25-38-33-51-49(32-40(38)30-43)46-18-8-9-20-50(46)54-51)41-26-23-36(24-27-41)48-31-39-22-21-35-13-4-5-16-44(35)52(39)47-19-7-6-17-45(47)48/h1-33H.
What are the key properties of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine?
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-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-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine is sourced from PubChem (CID 167184454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).