N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline

C45H28N6S — CID 168765554

IUPACN-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline
SMILESc1ccc2c(c1)sc1nc(-c3ccc(N(c4ccc(-c5ccc6cncnc6c5)cc4)c4ccc(-c5ccc6cncnc6c5)cc4)cc3)ccc12
InChIInChI=1S/C45H28N6S/c1-2-4-44-39(3-1)40-21-22-41(50-45(40)52-44)31-13-19-38(20-14-31)51(36-15-9-29(10-16-36)32-5-7-34-25-46-27-48-42(34)23-32)37-17-11-30(12-18-37)33-6-8-35-26-47-28-49-43(35)24-33/h1-28H
InChIKeyRKQAPSBQSBWKJB-UHFFFAOYSA-N
MW684.83 g/mol
LogP11.81
Rot. Bonds6

About N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline

N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline (PubChem CID 168765554) has the molecular formula C45H28N6S and a molecular weight of 684.83 g/mol. Its IUPAC name is N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline.

Molecular Properties

Compound NameN-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline
PubChem CID168765554
Molecular FormulaC45H28N6S
Molecular Weight684.83 g/mol
Exact Mass684.21
IUPAC NameN-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline
SMILESc1ccc2c(c1)sc1nc(-c3ccc(N(c4ccc(-c5ccc6cncnc6c5)cc4)c4ccc(-c5ccc6cncnc6c5)cc4)cc3)ccc12
InChIInChI=1S/C45H28N6S/c1-2-4-44-39(3-1)40-21-22-41(50-45(40)52-44)31-13-19-38(20-14-31)51(36-15-9-29(10-16-36)32-5-7-34-25-46-27-48-42(34)23-32)37-17-11-30(12-18-37)33-6-8-35-26-47-28-49-43(35)24-33/h1-28H
InChIKeyRKQAPSBQSBWKJB-UHFFFAOYSA-N
XLogP11.81
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline
CID 168765745
N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 166861208
7-phenylquinazoline
CID 142441841
N-[4-([1]benzofuro[3,2-c]pyridin-1-yl)phenyl]-6-([1]benzothiolo[2,3-b]pyridin-2-yl)-N-[6-([1]benzothiolo[2,3-b]pyridin-2-yl)naphthalen-2-yl]naphthalen-2-amine
CID 168765865
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline
CID 129134354
4-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N-phenyl-N-(4-pyridin-2-ylphenyl)aniline
CID 90076240
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline?
The IUPAC name of N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline (CID 168765554) is N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline.
What is the SMILES notation for N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline?
The canonical SMILES for N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline is c1ccc2c(c1)sc1nc(-c3ccc(N(c4ccc(-c5ccc6cncnc6c5)cc4)c4ccc(-c5ccc6cncnc6c5)cc4)cc3)ccc12.
What is the InChIKey of N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline?
The InChIKey is RKQAPSBQSBWKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N6S/c1-2-4-44-39(3-1)40-21-22-41(50-45(40)52-44)31-13-19-38(20-14-31)51(36-15-9-29(10-16-36)32-5-7-34-25-46-27-48-42(34)23-32)37-17-11-30(12-18-37)33-6-8-35-26-47-28-49-43(35)24-33/h1-28H.
What are the key properties of N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline?
N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline has a molecular weight of 684.83 g/mol, XLogP of 11.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline is sourced from PubChem (CID 168765554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).