N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine

C46H29NS — CID 167184240

IUPACN-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
SMILESc1ccc(-c2cccc(N(c3ccc4ccc5ccc6ccccc6c5c4c3)c3cccc4c3sc3c5ccccc5ccc43)c2)cc1
InChIInChI=1S/C46H29NS/c1-2-10-30(11-3-1)35-14-8-15-36(28-35)47(43-19-9-18-40-41-27-25-32-13-5-7-17-39(32)45(41)48-46(40)43)37-26-24-33-21-23-34-22-20-31-12-4-6-16-38(31)44(34)42(33)29-37/h1-29H
InChIKeyKDGOKFONJSZFAA-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine

N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine (PubChem CID 167184240) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
PubChem CID167184240
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
SMILESc1ccc(-c2cccc(N(c3ccc4ccc5ccc6ccccc6c5c4c3)c3cccc4c3sc3c5ccccc5ccc43)c2)cc1
InChIInChI=1S/C46H29NS/c1-2-10-30(11-3-1)35-14-8-15-36(28-35)47(43-19-9-18-40-41-27-25-32-13-5-7-17-39(32)45(41)48-46(40)43)37-26-24-33-21-23-34-22-20-31-12-4-6-16-38(31)44(34)42(33)29-37/h1-29H
InChIKeyKDGOKFONJSZFAA-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-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167183460
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-4-amine
CID 167183386
N,N-bis(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170050252
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 169007287
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167277417
N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167086859
8-N,10-N-dinaphthalen-2-yl-10-N-phenyl-8-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,10-diamine
CID 166856058
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167184559
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182788
7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856828

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
The IUPAC name of N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine (CID 167184240) is N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine.
What is the SMILES notation for N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
The canonical SMILES for N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine is c1ccc(-c2cccc(N(c3ccc4ccc5ccc6ccccc6c5c4c3)c3cccc4c3sc3c5ccccc5ccc43)c2)cc1.
What is the InChIKey of N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
The InChIKey is KDGOKFONJSZFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-10-30(11-3-1)35-14-8-15-36(28-35)47(43-19-9-18-40-41-27-25-32-13-5-7-17-39(32)45(41)48-46(40)43)37-26-24-33-21-23-34-22-20-31-12-4-6-16-38(31)44(34)42(33)29-37/h1-29H.
What are the key properties of N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-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-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine is sourced from PubChem (CID 167184240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).