2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene

C45H30N3S- — CID 163462913

IUPAC2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene
SMILESc1ccc(C2=NC(c3cc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cc4sc5ccccc5c34)[N-]C(c3ccccc3)=N2)cc1
InChIInChI=1S/C45H30N3S/c1-4-14-30(15-5-1)33-20-12-21-34(26-33)35-22-13-23-36(27-35)37-28-39(42-38-24-10-11-25-40(38)49-41(42)29-37)45-47-43(31-16-6-2-7-17-31)46-44(48-45)32-18-8-3-9-19-32/h1-29,45H/q-1
InChIKeyBQDHPJPMLOLFGB-UHFFFAOYSA-N
MW644.82 g/mol
LogP12.34
Rot. Bonds6

About 2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene

2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene (PubChem CID 163462913) has the molecular formula C45H30N3S- and a molecular weight of 644.82 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene
PubChem CID163462913
Molecular FormulaC45H30N3S-
Molecular Weight644.82 g/mol
Exact Mass644.22
IUPAC Name2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene
SMILESc1ccc(C2=NC(c3cc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cc4sc5ccccc5c34)[N-]C(c3ccccc3)=N2)cc1
InChIInChI=1S/C45H30N3S/c1-4-14-30(15-5-1)33-20-12-21-34(26-33)35-22-13-23-36(27-35)37-28-39(42-38-24-10-11-25-40(38)49-41(42)29-37)45-47-43(31-16-6-2-7-17-31)46-44(48-45)32-18-8-3-9-19-32/h1-29,45H/q-1
InChIKeyBQDHPJPMLOLFGB-UHFFFAOYSA-N
XLogP12.34
TPSA38.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-(1-phenyldibenzothiophen-3-yl)-3,5-diaza-1-azanidacyclohexa-3,5-diene
CID 163746310
2-naphthalen-2-yl-4-(3-phenyldibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 174328387
2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine
CID 142453376
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-phenyl-4-[6-(3-phenyldibenzothiophen-1-yl)dibenzothiophen-4-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170200787
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2,4-diphenyl-6-[7-[1-(3-phenylphenyl)dibenzothiophen-3-yl]dibenzofuran-3-yl]-1,3,5-triazine
CID 170378738

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene?
The IUPAC name of 2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene (CID 163462913) is 2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene.
What is the SMILES notation for 2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene?
The canonical SMILES for 2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene is c1ccc(C2=NC(c3cc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)cc4sc5ccccc5c34)[N-]C(c3ccccc3)=N2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene?
The InChIKey is BQDHPJPMLOLFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N3S/c1-4-14-30(15-5-1)33-20-12-21-34(26-33)35-22-13-23-36(27-35)37-28-39(42-38-24-10-11-25-40(38)49-41(42)29-37)45-47-43(31-16-6-2-7-17-31)46-44(48-45)32-18-8-3-9-19-32/h1-29,45H/q-1.
What are the key properties of 2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene?
2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene has a molecular weight of 644.82 g/mol, XLogP of 12.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3-diaza-5-azanidacyclohexa-1,3-diene is sourced from PubChem (CID 163462913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).