N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine

C35H24N2S — CID 166918164

IUPACN-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine
SMILESC1=Cc2ccc3c(N(c4ccc(-c5ccccc5)cc4)c4cccc5scnc45)ccc4c3c2C(=CC4)C1
InChIInChI=1S/C35H24N2S/c1-2-6-23(7-3-1)24-14-18-28(19-15-24)37(31-10-5-11-32-35(31)36-22-38-32)30-21-17-27-13-12-25-8-4-9-26-16-20-29(30)34(27)33(25)26/h1-7,9-12,14-22H,8,13H2
InChIKeyXHLPPZUZGIXIKH-UHFFFAOYSA-N
MW504.66 g/mol
LogP9.94
Rot. Bonds4

About N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine

N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine (PubChem CID 166918164) has the molecular formula C35H24N2S and a molecular weight of 504.66 g/mol. Its IUPAC name is N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine
PubChem CID166918164
Molecular FormulaC35H24N2S
Molecular Weight504.66 g/mol
Exact Mass504.17
IUPAC NameN-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine
SMILESC1=Cc2ccc3c(N(c4ccc(-c5ccccc5)cc4)c4cccc5scnc45)ccc4c3c2C(=CC4)C1
InChIInChI=1S/C35H24N2S/c1-2-6-23(7-3-1)24-14-18-28(19-15-24)37(31-10-5-11-32-35(31)36-22-38-32)30-21-17-27-13-12-25-8-4-9-26-16-20-29(30)34(27)33(25)26/h1-7,9-12,14-22H,8,13H2
InChIKeyXHLPPZUZGIXIKH-UHFFFAOYSA-N
XLogP9.94
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,9-dihydropyrene-1,6-diamine
CID 168814076
2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 134198685
1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine
CID 142730175
6-[(E)-3-phenylprop-2-enyl]-1,9-dihydropyrene
CID 144673847
2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene
CID 89147245
1-N,6-N-dinaphthalen-2-yl-1-N,6-N-diphenyl-1,9-dihydropyrene-1,6-diamine
CID 168814072
4-(4,6-dihydropyren-1-yl)-1,3-dithiol-2-one
CID 139250453
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
CID 154600475
CID 154600475
azulene;1H-indene
CID 160524105
2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]
CID 123822403
N-[4-[4-[4-[5,6-dihydronaphthalen-2-yl(naphthalen-1-yl)amino]phenyl]phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-2-amine
CID 131995520

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine?
The IUPAC name of N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine (CID 166918164) is N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine?
The canonical SMILES for N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine is C1=Cc2ccc3c(N(c4ccc(-c5ccccc5)cc4)c4cccc5scnc45)ccc4c3c2C(=CC4)C1.
What is the InChIKey of N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine?
The InChIKey is XHLPPZUZGIXIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2S/c1-2-6-23(7-3-1)24-14-18-28(19-15-24)37(31-10-5-11-32-35(31)36-22-38-32)30-21-17-27-13-12-25-8-4-9-26-16-20-29(30)34(27)33(25)26/h1-7,9-12,14-22H,8,13H2.
What are the key properties of N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine?
N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine has a molecular weight of 504.66 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 166918164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).