N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine

C46H29NS2 — CID 170050563

IUPACN-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
SMILESc1ccc(-c2ccc3sc4ccc(N(c5ccccc5)c5cccc(-c6ccc7sc8ccc9ccccc9c8c7c6)c5)cc4c3c2)cc1
InChIInChI=1S/C46H29NS2/c1-3-10-30(11-4-1)33-19-22-42-39(27-33)40-29-37(21-25-43(40)48-42)47(35-14-5-2-6-15-35)36-16-9-13-32(26-36)34-20-23-44-41(28-34)46-38-17-8-7-12-31(38)18-24-45(46)49-44/h1-29H
InChIKeyYUWOOTQKFKFVBD-UHFFFAOYSA-N
MW659.88 g/mol
LogP14.38
Rot. Bonds5

About N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine

N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine (PubChem CID 170050563) has the molecular formula C46H29NS2 and a molecular weight of 659.88 g/mol. Its IUPAC name is N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
PubChem CID170050563
Molecular FormulaC46H29NS2
Molecular Weight659.88 g/mol
Exact Mass659.17
IUPAC NameN-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
SMILESc1ccc(-c2ccc3sc4ccc(N(c5ccccc5)c5cccc(-c6ccc7sc8ccc9ccccc9c8c7c6)c5)cc4c3c2)cc1
InChIInChI=1S/C46H29NS2/c1-3-10-30(11-4-1)33-19-22-42-39(27-33)40-29-37(21-25-43(40)48-42)47(35-14-5-2-6-15-35)36-16-9-13-32(26-36)34-20-23-44-41(28-34)46-38-17-8-7-12-31(38)18-24-45(46)49-44/h1-29H
InChIKeyYUWOOTQKFKFVBD-UHFFFAOYSA-N
XLogP14.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
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-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 167183406
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
N,N-bis(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 177116933

Frequently Asked Questions

What is the IUPAC name of N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine?
The IUPAC name of N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine (CID 170050563) is N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine.
What is the SMILES notation for N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine?
The canonical SMILES for N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine is c1ccc(-c2ccc3sc4ccc(N(c5ccccc5)c5cccc(-c6ccc7sc8ccc9ccccc9c8c7c6)c5)cc4c3c2)cc1.
What is the InChIKey of N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine?
The InChIKey is YUWOOTQKFKFVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS2/c1-3-10-30(11-4-1)33-19-22-42-39(27-33)40-29-37(21-25-43(40)48-42)47(35-14-5-2-6-15-35)36-16-9-13-32(26-36)34-20-23-44-41(28-34)46-38-17-8-7-12-31(38)18-24-45(46)49-44/h1-29H.
What are the key properties of N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine?
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine has a molecular weight of 659.88 g/mol, XLogP of 14.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine is sourced from PubChem (CID 170050563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).