N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine

C46H29NS — CID 167184091

IUPACN-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
SMILESc1ccc(N(c2ccc(-c3ccc4ccc5ccc6ccccc6c5c4c3)cc2)c2ccc3c(c2)sc2ccc4ccccc4c23)cc1
InChIInChI=1S/C46H29NS/c1-2-10-36(11-3-1)47(38-25-26-41-44(29-38)48-43-27-22-32-9-5-7-13-40(32)46(41)43)37-23-20-30(21-24-37)35-19-16-33-15-18-34-17-14-31-8-4-6-12-39(31)45(34)42(33)28-35/h1-29H
InChIKeyURLBRDJZCBRQIO-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine

N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine (PubChem CID 167184091) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
PubChem CID167184091
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
SMILESc1ccc(N(c2ccc(-c3ccc4ccc5ccc6ccccc6c5c4c3)cc2)c2ccc3c(c2)sc2ccc4ccccc4c23)cc1
InChIInChI=1S/C46H29NS/c1-2-10-36(11-3-1)47(38-25-26-41-44(29-38)48-43-27-22-32-9-5-7-13-40(32)46(41)43)37-23-20-30(21-24-37)35-19-16-33-15-18-34-17-14-31-8-4-6-12-39(31)45(34)42(33)28-35/h1-29H
InChIKeyURLBRDJZCBRQIO-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.80
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-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167182764
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170038826
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-(4-fluorophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 90263557
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 167183406

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine (CID 167184091) is N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine is c1ccc(N(c2ccc(-c3ccc4ccc5ccc6ccccc6c5c4c3)cc2)c2ccc3c(c2)sc2ccc4ccccc4c23)cc1.
What is the InChIKey of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine?
The InChIKey is URLBRDJZCBRQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-10-36(11-3-1)47(38-25-26-41-44(29-38)48-43-27-22-32-9-5-7-13-40(32)46(41)43)37-23-20-30(21-24-37)35-19-16-33-15-18-34-17-14-31-8-4-6-12-39(31)45(34)42(33)28-35/h1-29H.
What are the key properties of N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine?
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine has a molecular weight of 627.81 g/mol, XLogP of 13.80, 4 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-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine is sourced from PubChem (CID 167184091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).