N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine

C31H19ClN2OS — CID 166918342

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine
SMILESClc1ccc2sc3ccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3c2c1
InChIInChI=1S/C31H19ClN2OS/c32-21-12-16-29-25(18-21)26-19-24(15-17-30(26)36-29)34(22-6-2-1-3-7-22)23-13-10-20(11-14-23)31-33-27-8-4-5-9-28(27)35-31/h1-19H
InChIKeyADHLJZRFYLVPKT-UHFFFAOYSA-N
MW503.03 g/mol
LogP9.99
Rot. Bonds4

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine

N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine (PubChem CID 166918342) has the molecular formula C31H19ClN2OS and a molecular weight of 503.03 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine
PubChem CID166918342
Molecular FormulaC31H19ClN2OS
Molecular Weight503.03 g/mol
Exact Mass502.09
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine
SMILESClc1ccc2sc3ccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3c2c1
InChIInChI=1S/C31H19ClN2OS/c32-21-12-16-29-25(18-21)26-19-24(15-17-30(26)36-29)34(22-6-2-1-3-7-22)23-13-10-20(11-14-23)31-33-27-8-4-5-9-28(27)35-31/h1-19H
InChIKeyADHLJZRFYLVPKT-UHFFFAOYSA-N
XLogP9.99
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171455127
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 171455633
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171456520
N-phenyl-N-(4-phenylphenyl)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]-1,3-benzoxazol-5-amine
CID 153395125
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
4-[4-[7-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]phenyl]-N,N-diphenylaniline
CID 171755146
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9-[4-(1,3-benzoxazol-2-yl)phenyl]carbazol-3-yl]-N-phenylcarbazol-3-amine
CID 126585578
4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
CID 168765641
9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine
CID 177082408

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine (CID 166918342) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine is Clc1ccc2sc3ccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3c2c1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine?
The InChIKey is ADHLJZRFYLVPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClN2OS/c32-21-12-16-29-25(18-21)26-19-24(15-17-30(26)36-29)34(22-6-2-1-3-7-22)23-13-10-20(11-14-23)31-33-27-8-4-5-9-28(27)35-31/h1-19H.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine has a molecular weight of 503.03 g/mol, XLogP of 9.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine is sourced from PubChem (CID 166918342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).