4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine

C53H34N2OS — CID 171412027

IUPAC4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5nc(-c6ccccc6)oc5c5c4sc4ccccc45)cc3)c3cc(-c4ccccc4)c4ccccc4c3)cc2)cc1
InChIInChI=1S/C53H34N2OS/c1-4-14-35(15-5-1)36-24-28-41(29-25-36)55(43-32-40-20-10-11-21-44(40)46(33-43)37-16-6-2-7-17-37)42-30-26-38(27-31-42)47-34-48-51(56-53(54-48)39-18-8-3-9-19-39)50-45-22-12-13-23-49(45)57-52(47)50/h1-34H
InChIKeyGGMUIWSBMPULSV-UHFFFAOYSA-N
MW746.94 g/mol
LogP15.49
Rot. Bonds7

About 4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine

4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine (PubChem CID 171412027) has the molecular formula C53H34N2OS and a molecular weight of 746.94 g/mol. Its IUPAC name is 4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine.

Molecular Properties

Compound Name4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
PubChem CID171412027
Molecular FormulaC53H34N2OS
Molecular Weight746.94 g/mol
Exact Mass746.24
IUPAC Name4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5nc(-c6ccccc6)oc5c5c4sc4ccccc45)cc3)c3cc(-c4ccccc4)c4ccccc4c3)cc2)cc1
InChIInChI=1S/C53H34N2OS/c1-4-14-35(15-5-1)36-24-28-41(29-25-36)55(43-32-40-20-10-11-21-44(40)46(33-43)37-16-6-2-7-17-37)42-30-26-38(27-31-42)47-34-48-51(56-53(54-48)39-18-8-3-9-19-39)50-45-22-12-13-23-49(45)57-52(47)50/h1-34H
InChIKeyGGMUIWSBMPULSV-UHFFFAOYSA-N
XLogP15.49
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline
CID 171411760
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine
CID 171411809
N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 176785597
N-(4-dibenzothiophen-1-ylphenyl)-N,2-diphenylbenzo[g][1,3]benzoxazol-7-amine
CID 171410430
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
CID 167123026
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411790
N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 167132517
N-dibenzothiophen-3-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631395
4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline
CID 167132675
4-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169280619
N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631678
N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167124823

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine?
The IUPAC name of 4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine (CID 171412027) is 4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine.
What is the SMILES notation for 4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine?
The canonical SMILES for 4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4cc5nc(-c6ccccc6)oc5c5c4sc4ccccc45)cc3)c3cc(-c4ccccc4)c4ccccc4c3)cc2)cc1.
What is the InChIKey of 4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine?
The InChIKey is GGMUIWSBMPULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS/c1-4-14-35(15-5-1)36-24-28-41(29-25-36)55(43-32-40-20-10-11-21-44(40)46(33-43)37-16-6-2-7-17-37)42-30-26-38(27-31-42)47-34-48-51(56-53(54-48)39-18-8-3-9-19-39)50-45-22-12-13-23-49(45)57-52(47)50/h1-34H.
What are the key properties of 4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine?
4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine has a molecular weight of 746.94 g/mol, XLogP of 15.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine is sourced from PubChem (CID 171412027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).