N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine

C44H29NS — CID 170038744

IUPACN-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4sc5ccc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C44H29NS/c1-2-9-30(10-3-1)35-14-8-15-38(28-35)45(37-22-19-32(20-23-37)36-18-17-31-11-4-5-13-34(31)27-36)39-24-26-42-41(29-39)44-40-16-7-6-12-33(40)21-25-43(44)46-42/h1-29H
InChIKeyLSTXOJQRWOJEIM-UHFFFAOYSA-N
MW603.79 g/mol
LogP13.16
Rot. Bonds5

About N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine

N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine (PubChem CID 170038744) has the molecular formula C44H29NS and a molecular weight of 603.79 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
PubChem CID170038744
Molecular FormulaC44H29NS
Molecular Weight603.79 g/mol
Exact Mass603.20
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4sc5ccc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C44H29NS/c1-2-9-30(10-3-1)35-14-8-15-38(28-35)45(37-22-19-32(20-23-37)36-18-17-31-11-4-5-13-34(31)27-36)39-24-26-42-41(29-39)44-40-16-7-6-12-33(40)21-25-43(44)46-42/h1-29H
InChIKeyLSTXOJQRWOJEIM-UHFFFAOYSA-N
XLogP13.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
CID 118616579
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
N-naphthalen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 90263592
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 167183406
N-(3-naphthalen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9-(2-phenylphenyl)dibenzothiophen-2-amine
CID 176630528
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170038025
N-(4-naphthalen-2-ylphenyl)-N-phenyl-9-(4-phenylnaphthalen-1-yl)dibenzothiophen-2-amine
CID 166055489
9-N,10-N-dinaphthalen-2-yl-9-N-phenyl-10-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiole-9,10-diamine
CID 166856065
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine (CID 170038744) is N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine is c1ccc(-c2cccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4sc5ccc6ccccc6c5c4c3)c2)cc1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
The InChIKey is LSTXOJQRWOJEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS/c1-2-9-30(10-3-1)35-14-8-15-38(28-35)45(37-22-19-32(20-23-37)36-18-17-31-11-4-5-13-34(31)27-36)39-24-26-42-41(29-39)44-40-16-7-6-12-33(40)21-25-43(44)46-42/h1-29H.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine has a molecular weight of 603.79 g/mol, XLogP of 13.16, 5 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-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine is sourced from PubChem (CID 170038744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).