4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline

C76H48N6 — CID 121408601

IUPAC4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cccc6ccccc56)nc(-c5ccccc5)nc4c3n2)cc1.c1ccc2cc(-c3nc(-c4ccc(-c5cnc6ccccc6c5)cc4)nc4c3ccc3ccccc34)ccc2c1
InChIInChI=1S/C39H25N3.C37H23N3/c1-4-13-27(14-5-1)34-25-35(28-16-6-2-7-17-28)40-37-32(34)23-24-33-36(31-22-12-20-26-15-10-11-21-30(26)31)41-39(42-38(33)37)29-18-8-3-9-19-29;1-2-9-28-21-30(18-15-24(28)7-1)35-33-20-19-26-8-3-5-11-32(26)36(33)40-37(39-35)27-16-13-25(14-17-27)31-22-29-10-4-6-12-34(29)38-23-31/h1-25H;1-23H
InChIKeyUWGZRGGIWDSJTD-UHFFFAOYSA-N
MW1045.26 g/mol
LogP19.48
Rot. Bonds7

About 4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline

4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline (PubChem CID 121408601) has the molecular formula C76H48N6 and a molecular weight of 1045.26 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline.

Molecular Properties

Compound Name4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline
PubChem CID121408601
Molecular FormulaC76H48N6
Molecular Weight1045.26 g/mol
Exact Mass1044.39
IUPAC Name4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cccc6ccccc56)nc(-c5ccccc5)nc4c3n2)cc1.c1ccc2cc(-c3nc(-c4ccc(-c5cnc6ccccc6c5)cc4)nc4c3ccc3ccccc34)ccc2c1
InChIInChI=1S/C39H25N3.C37H23N3/c1-4-13-27(14-5-1)34-25-35(28-16-6-2-7-17-28)40-37-32(34)23-24-33-36(31-22-12-20-26-15-10-11-21-30(26)31)41-39(42-38(33)37)29-18-8-3-9-19-29;1-2-9-28-21-30(18-15-24(28)7-1)35-33-20-19-26-8-3-5-11-32(26)36(33)40-37(39-35)27-16-13-25(14-17-27)31-22-29-10-4-6-12-34(29)38-23-31/h1-25H;1-23H
InChIKeyUWGZRGGIWDSJTD-UHFFFAOYSA-N
XLogP19.48
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.26
LogP ≤ 519.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The IUPAC name of 4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline (CID 121408601) is 4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline.
What is the SMILES notation for 4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The canonical SMILES for 4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline is c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cccc6ccccc56)nc(-c5ccccc5)nc4c3n2)cc1.c1ccc2cc(-c3nc(-c4ccc(-c5cnc6ccccc6c5)cc4)nc4c3ccc3ccccc34)ccc2c1.
What is the InChIKey of 4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The InChIKey is UWGZRGGIWDSJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3.C37H23N3/c1-4-13-27(14-5-1)34-25-35(28-16-6-2-7-17-28)40-37-32(34)23-24-33-36(31-22-12-20-26-15-10-11-21-30(26)31)41-39(42-38(33)37)29-18-8-3-9-19-29;1-2-9-28-21-30(18-15-24(28)7-1)35-33-20-19-26-8-3-5-11-32(26)36(33)40-37(39-35)27-16-13-25(14-17-27)31-22-29-10-4-6-12-34(29)38-23-31/h1-25H;1-23H.
What are the key properties of 4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline?
4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline has a molecular weight of 1045.26 g/mol, XLogP of 19.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)benzo[h]quinazoline;4-naphthalen-1-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline is sourced from PubChem (CID 121408601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).