N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline

C50H33N3S — CID 170253269

IUPACN,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)c5sc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C50H33N3S/c1-4-14-34(15-5-1)35-24-28-39(29-25-35)53(38-18-8-3-9-19-38)40-30-26-36(27-31-40)41-32-33-44(49-47(41)43-21-11-13-23-46(43)54-49)50-51-45-22-12-10-20-42(45)48(52-50)37-16-6-2-7-17-37/h1-33H
InChIKeySXCBLWNAQRNLRB-UHFFFAOYSA-N
MW707.90 g/mol
LogP14.14
Rot. Bonds7

About N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline

N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline (PubChem CID 170253269) has the molecular formula C50H33N3S and a molecular weight of 707.90 g/mol. Its IUPAC name is N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline.

Molecular Properties

Compound NameN,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline
PubChem CID170253269
Molecular FormulaC50H33N3S
Molecular Weight707.90 g/mol
Exact Mass707.24
IUPAC NameN,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)c5sc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C50H33N3S/c1-4-14-34(15-5-1)35-24-28-39(29-25-35)53(38-18-8-3-9-19-38)40-30-26-36(27-31-40)41-32-33-44(49-47(41)43-21-11-13-23-46(43)54-49)50-51-45-22-12-10-20-42(45)48(52-50)37-16-6-2-7-17-37/h1-33H
InChIKeySXCBLWNAQRNLRB-UHFFFAOYSA-N
XLogP14.14
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.90
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzothiophen-4-yl]quinazoline
CID 155328859
N-(3-phenylphenyl)-N-(4-phenylphenyl)-9-(4-phenylquinazolin-2-yl)dibenzothiophen-3-amine
CID 169281011
N,N-bis(4-phenylphenyl)-9-[2-(4-phenylquinazolin-2-yl)phenyl]dibenzothiophen-3-amine
CID 169280902
4-phenyl-2-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-19-yl)quinazoline
CID 154595766
N,4-diphenyl-N-[4-[4-(9-phenylnaphtho[1,2-b][1]benzothiol-7-yl)quinazolin-2-yl]phenyl]aniline
CID 166511628
2,4-diphenyl-6-[9-[1-(4-phenylphenyl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 170202059
2-phenyl-4-[9-(1-phenyldibenzothiophen-4-yl)dibenzothiophen-4-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200058
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
CID 163677058
N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline
CID 171411760
1,4-diphenyldibenzothiophene
CID 145331773
2-phenyl-4-[9-(4-phenyldibenzothiophen-1-yl)dibenzothiophen-4-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200044
2-(4-naphtho[2,1-b][1]benzothiol-2-ylnaphthalen-1-yl)-4-phenylquinazoline
CID 155474193

Frequently Asked Questions

What is the IUPAC name of N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline?
The IUPAC name of N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline (CID 170253269) is N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline.
What is the SMILES notation for N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline?
The canonical SMILES for N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)c5sc6ccccc6c45)cc3)cc2)cc1.
What is the InChIKey of N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline?
The InChIKey is SXCBLWNAQRNLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3S/c1-4-14-34(15-5-1)35-24-28-39(29-25-35)53(38-18-8-3-9-19-38)40-30-26-36(27-31-40)41-32-33-44(49-47(41)43-21-11-13-23-46(43)54-49)50-51-45-22-12-10-20-42(45)48(52-50)37-16-6-2-7-17-37/h1-33H.
What are the key properties of N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline?
N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline has a molecular weight of 707.90 g/mol, XLogP of 14.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diphenyl-N-[4-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-1-yl]phenyl]aniline is sourced from PubChem (CID 170253269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).