N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline

C42H30N4S — CID 66776057

IUPACN,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C42H30N4S/c1-5-13-33(14-6-1)45(34-15-7-2-8-16-34)37-25-21-31(22-26-37)39-29-30-40(42-41(39)43-47-44-42)32-23-27-38(28-24-32)46(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-30H
InChIKeyDZAZZFMATBZPIQ-UHFFFAOYSA-N
MW622.80 g/mol
LogP11.96
Rot. Bonds8

About N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline

N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline (PubChem CID 66776057) has the molecular formula C42H30N4S and a molecular weight of 622.80 g/mol. Its IUPAC name is N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline
PubChem CID66776057
Molecular FormulaC42H30N4S
Molecular Weight622.80 g/mol
Exact Mass622.22
IUPAC NameN,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C42H30N4S/c1-5-13-33(14-6-1)45(34-15-7-2-8-16-34)37-25-21-31(22-26-37)39-29-30-40(42-41(39)43-47-44-42)32-23-27-38(28-24-32)46(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-30H
InChIKeyDZAZZFMATBZPIQ-UHFFFAOYSA-N
XLogP11.96
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline (CID 66776057) is N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc2)cc1.
What is the InChIKey of N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline?
The InChIKey is DZAZZFMATBZPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4S/c1-5-13-33(14-6-1)45(34-15-7-2-8-16-34)37-25-21-31(22-26-37)39-29-30-40(42-41(39)43-47-44-42)32-23-27-38(28-24-32)46(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-30H.
What are the key properties of N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline?
N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline has a molecular weight of 622.80 g/mol, XLogP of 11.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]aniline is sourced from PubChem (CID 66776057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).