2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline

C56H36N4 — CID 161428750

IUPAC2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3ccc4ccccc4c3n2)c([2H])c1[2H].c1ccc2cc(-c3nc(-c4cccc5ccccc45)nc4c3ccc3ccccc34)ccc2c1
InChIInChI=1S/C32H20N2.C24H16N2/c1-2-11-24-20-25(17-16-21(24)8-1)30-29-19-18-23-10-4-6-14-27(23)31(29)34-32(33-30)28-15-7-12-22-9-3-5-13-26(22)28;1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)23(21)26-24(25-22)19-12-5-2-6-13-19/h1-20H;1-16H/i;1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyVXSLFBMHHAZPIQ-PJJROYTESA-N
MW774.99 g/mol
LogP14.54
Rot. Bonds4

About 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline (PubChem CID 161428750) has the molecular formula C56H36N4 and a molecular weight of 774.99 g/mol. Its IUPAC name is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline.

Molecular Properties

Compound Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline
PubChem CID161428750
Molecular FormulaC56H36N4
Molecular Weight774.99 g/mol
Exact Mass774.36
IUPAC Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3ccc4ccccc4c3n2)c([2H])c1[2H].c1ccc2cc(-c3nc(-c4cccc5ccccc45)nc4c3ccc3ccccc34)ccc2c1
InChIInChI=1S/C32H20N2.C24H16N2/c1-2-11-24-20-25(17-16-21(24)8-1)30-29-19-18-23-10-4-6-14-27(23)31(29)34-32(33-30)28-15-7-12-22-9-3-5-13-26(22)28;1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)23(21)26-24(25-22)19-12-5-2-6-13-19/h1-20H;1-16H/i;1D,2D,3D,4D,5D,6D,10D,11D,12D,13D
InChIKeyVXSLFBMHHAZPIQ-PJJROYTESA-N
XLogP14.54
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.99
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-2-yl-9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenylbenzo[h]quinazoline
CID 155364610
2,4-dinaphthalen-1-yl-6-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 174244399
2-chloro-4-naphthalen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170691103
2-naphthalen-1-yl-4,6-bis(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 167133977
2-(4-naphthalen-1-ylphenyl)-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 166022217
2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine
CID 169040045
2,4-dinaphthalen-2-yl-6-(6-naphthalen-1-ylnaphthalen-2-yl)-1,3,5-triazine
CID 164745897
2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-1,3,5-triazine
CID 176767502
2-naphthalen-1-yl-4-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 174244397
2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177278888
2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 169302456
2-(4-bromophenyl)-4-naphthalen-1-ylbenzo[h]quinazoline
CID 118529368

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline?
The IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline (CID 161428750) is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline.
What is the SMILES notation for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline?
The canonical SMILES for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3ccc4ccccc4c3n2)c([2H])c1[2H].c1ccc2cc(-c3nc(-c4cccc5ccccc45)nc4c3ccc3ccccc34)ccc2c1.
What is the InChIKey of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline?
The InChIKey is VXSLFBMHHAZPIQ-PJJROYTESA-N. The full InChI is InChI=1S/C32H20N2.C24H16N2/c1-2-11-24-20-25(17-16-21(24)8-1)30-29-19-18-23-10-4-6-14-27(23)31(29)34-32(33-30)28-15-7-12-22-9-3-5-13-26(22)28;1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)23(21)26-24(25-22)19-12-5-2-6-13-19/h1-20H;1-16H/i;1D,2D,3D,4D,5D,6D,10D,11D,12D,13D.
What are the key properties of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline?
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline has a molecular weight of 774.99 g/mol, XLogP of 14.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazoline;2-naphthalen-1-yl-4-naphthalen-2-ylbenzo[h]quinazoline is sourced from PubChem (CID 161428750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).