4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol

C49H35NOS — CID 89072605

IUPAC4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol
SMILESCOc1ccc(N(c2ccc(S)cc2)c2ccc3c(c2)c2ccccc2c2c(-c4ccccc4)cc(-c4ccccc4)c(-c4ccccc4)c32)cc1
InChIInChI=1S/C49H35NOS/c1-51-39-26-21-36(22-27-39)50(37-23-28-40(52)29-24-37)38-25-30-43-46(31-38)41-19-11-12-20-42(41)48-45(34-15-7-3-8-16-34)32-44(33-13-5-2-6-14-33)47(49(43)48)35-17-9-4-10-18-35/h2-32,52H,1H3
InChIKeyHZZIGZAVBZMXCZ-UHFFFAOYSA-N
MW685.89 g/mol
LogP13.91
Rot. Bonds7

About 4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol

4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol (PubChem CID 89072605) has the molecular formula C49H35NOS and a molecular weight of 685.89 g/mol. Its IUPAC name is 4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol.

Molecular Properties

Compound Name4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol
PubChem CID89072605
Molecular FormulaC49H35NOS
Molecular Weight685.89 g/mol
Exact Mass685.24
IUPAC Name4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol
SMILESCOc1ccc(N(c2ccc(S)cc2)c2ccc3c(c2)c2ccccc2c2c(-c4ccccc4)cc(-c4ccccc4)c(-c4ccccc4)c32)cc1
InChIInChI=1S/C49H35NOS/c1-51-39-26-21-36(22-27-39)50(37-23-28-40(52)29-24-37)38-25-30-43-46(31-38)41-19-11-12-20-42(41)48-45(34-15-7-3-8-16-34)32-44(33-13-5-2-6-14-33)47(49(43)48)35-17-9-4-10-18-35/h2-32,52H,1H3
InChIKeyHZZIGZAVBZMXCZ-UHFFFAOYSA-N
XLogP13.91
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.89
LogP ≤ 513.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-N-(4-methylphenyl)-5,6,8-triphenyltriphenylen-2-amine
CID 59308060
N-(4-methoxyphenyl)-N-(5,6,8-triphenyltriphenylen-2-yl)pyridin-4-amine
CID 59308171
N-(4-methoxyphenyl)-5,6,8-triphenyl-N-[4-(trifluoromethyl)phenyl]triphenylen-2-amine
CID 59307848
4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol
CID 89072735
N-naphthalen-2-yl-N,5,7,8-tetraphenyltriphenylen-2-amine
CID 59308327
N-(4-methylphenyl)-N-naphthalen-2-yl-5,6,8-triphenyltriphenylen-2-amine
CID 59308779
N-[4-(3,4-diphenyltriphenylen-1-yl)phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59308764
N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59307963
N-naphthalen-2-yl-N-[4-(2,4,10-triphenyltriphenylen-1-yl)phenyl]naphthalen-2-amine
CID 59308126
N-naphthalen-2-yl-N-phenyl-6-(5,6,8-triphenyltriphenylen-2-yl)naphthalen-2-amine
CID 59308800
N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
CID 59308653
N-phenyl-N-(5,6,8-triphenyltriphenylen-2-yl)pyridin-3-amine
CID 59308571

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol?
The IUPAC name of 4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol (CID 89072605) is 4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol.
What is the SMILES notation for 4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol?
The canonical SMILES for 4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol is COc1ccc(N(c2ccc(S)cc2)c2ccc3c(c2)c2ccccc2c2c(-c4ccccc4)cc(-c4ccccc4)c(-c4ccccc4)c32)cc1.
What is the InChIKey of 4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol?
The InChIKey is HZZIGZAVBZMXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35NOS/c1-51-39-26-21-36(22-27-39)50(37-23-28-40(52)29-24-37)38-25-30-43-46(31-38)41-19-11-12-20-42(41)48-45(34-15-7-3-8-16-34)32-44(33-13-5-2-6-14-33)47(49(43)48)35-17-9-4-10-18-35/h2-32,52H,1H3.
What are the key properties of 4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol?
4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol has a molecular weight of 685.89 g/mol, XLogP of 13.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-N-(5,6,8-triphenyltriphenylen-2-yl)anilino)benzenethiol is sourced from PubChem (CID 89072605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).