2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione

C42H24N6O2 — CID 163394833

IUPAC2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione
SMILESO=C1c2ccccc2-n2c1nc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1c2=O
InChIInChI=1S/C42H24N6O2/c49-37-30-16-8-10-18-35(30)48-40(37)43-33-21-19-27(24-32(33)41(48)50)28-20-22-36-31(23-28)29-15-7-9-17-34(29)47(36)42-45-38(25-11-3-1-4-12-25)44-39(46-42)26-13-5-2-6-14-26/h1-24H
InChIKeyVKQXFOZEVRIWQL-UHFFFAOYSA-N
MW644.69 g/mol
LogP8.21
Rot. Bonds4

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione (PubChem CID 163394833) has the molecular formula C42H24N6O2 and a molecular weight of 644.69 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione.

Molecular Properties

Compound Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione
PubChem CID163394833
Molecular FormulaC42H24N6O2
Molecular Weight644.69 g/mol
Exact Mass644.20
IUPAC Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione
SMILESO=C1c2ccccc2-n2c1nc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1c2=O
InChIInChI=1S/C42H24N6O2/c49-37-30-16-8-10-18-35(30)48-40(37)43-33-21-19-27(24-32(33)41(48)50)28-20-22-36-31(23-28)29-15-7-9-17-34(29)47(36)42-45-38(25-11-3-1-4-12-25)44-39(46-42)26-13-5-2-6-14-26/h1-24H
InChIKeyVKQXFOZEVRIWQL-UHFFFAOYSA-N
XLogP8.21
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione?
The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione (CID 163394833) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione.
What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione?
The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione is O=C1c2ccccc2-n2c1nc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1c2=O.
What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione?
The InChIKey is VKQXFOZEVRIWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6O2/c49-37-30-16-8-10-18-35(30)48-40(37)43-33-21-19-27(24-32(33)41(48)50)28-20-22-36-31(23-28)29-15-7-9-17-34(29)47(36)42-45-38(25-11-3-1-4-12-25)44-39(46-42)26-13-5-2-6-14-26/h1-24H.
What are the key properties of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione?
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione has a molecular weight of 644.69 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]indolo[2,1-b]quinazoline-6,12-dione is sourced from PubChem (CID 163394833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).