N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine

C56H37N3S — CID 169280902

IUPACN,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3cccc(-c5ccccc5-c5nc(-c6ccccc6)c6ccccc6n5)c34)cc2)cc1
InChIInChI=1S/C56H37N3S/c1-4-15-38(16-5-1)40-27-31-43(32-28-40)59(44-33-29-41(30-34-44)39-17-6-2-7-18-39)45-35-36-50-53(37-45)60-52-26-14-24-47(54(50)52)46-21-10-11-22-48(46)56-57-51-25-13-12-23-49(51)55(58-56)42-19-8-3-9-20-42/h1-37H
InChIKeyKUYSLAUGKRDVQI-UHFFFAOYSA-N
MW784.00 g/mol
LogP15.80
Rot. Bonds8

About N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine

N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 169280902) has the molecular formula C56H37N3S and a molecular weight of 784.00 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine
PubChem CID169280902
Molecular FormulaC56H37N3S
Molecular Weight784.00 g/mol
Exact Mass783.27
IUPAC NameN,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3cccc(-c5ccccc5-c5nc(-c6ccccc6)c6ccccc6n5)c34)cc2)cc1
InChIInChI=1S/C56H37N3S/c1-4-15-38(16-5-1)40-27-31-43(32-28-40)59(44-33-29-41(30-34-44)39-17-6-2-7-18-39)45-35-36-50-53(37-45)60-52-26-14-24-47(54(50)52)46-21-10-11-22-48(46)56-57-51-25-13-12-23-49(51)55(58-56)42-19-8-3-9-20-42/h1-37H
InChIKeyKUYSLAUGKRDVQI-UHFFFAOYSA-N
XLogP15.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.00
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-phenylphenyl)-N-(4-phenylphenyl)-9-(4-phenylquinazolin-2-yl)dibenzothiophen-3-amine
CID 169281011
N,N-diphenyl-9-(3-phenylquinoxalin-2-yl)dibenzothiophen-3-amine
CID 176818365
4-phenyl-2-(23-thiahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)quinazoline
CID 164840614
4-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzothiophen-4-yl]quinazoline
CID 155328859
N-naphthalen-1-yl-N-phenyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-amine
CID 163844999
N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline
CID 170253269
N-phenyl-N-(4-phenylphenyl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzofuran-3-amine
CID 171597107
2-(4-naphtho[2,1-b][1]benzothiol-2-ylnaphthalen-1-yl)-4-phenylquinazoline
CID 155474193
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenylquinazoline
CID 149314451
N-[4-(4-phenylphenyl)phenyl]-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 139297951
6-dibenzothiophen-1-yl-2,4-diphenylquinazoline
CID 164987004
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine (CID 169280902) is N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3cccc(-c5ccccc5-c5nc(-c6ccccc6)c6ccccc6n5)c34)cc2)cc1.
What is the InChIKey of N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is KUYSLAUGKRDVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N3S/c1-4-15-38(16-5-1)40-27-31-43(32-28-40)59(44-33-29-41(30-34-44)39-17-6-2-7-18-39)45-35-36-50-53(37-45)60-52-26-14-24-47(54(50)52)46-21-10-11-22-48(46)56-57-51-25-13-12-23-49(51)55(58-56)42-19-8-3-9-20-42/h1-37H.
What are the key properties of N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine?
N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 784.00 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 169280902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).