2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline

C46H33N3 — CID 118552463

IUPAC2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline
SMILESC1=C(c2ccccc2)C=C(c2cc(C3=NC(c4ccccc4)c4ccc5ccccc5c4N3)cc(-c3ccccn3)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C46H33N3/c1-4-14-31(15-5-1)35-29-41(32-16-6-2-7-17-32)42(30-35)36-26-37(43-22-12-13-25-47-43)28-38(27-36)46-48-44(34-19-8-3-9-20-34)40-24-23-33-18-10-11-21-39(33)45(40)49-46/h1-30,41,44H,(H,48,49)/t41-,44?/m0/s1
InChIKeyQASZOISIAWGSEN-NXEGMKILSA-N
MW627.79 g/mol
LogP11.13
Rot. Bonds6

About 2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline

2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline (PubChem CID 118552463) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline.

Molecular Properties

Compound Name2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline
PubChem CID118552463
Molecular FormulaC46H33N3
Molecular Weight627.79 g/mol
Exact Mass627.27
IUPAC Name2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline
SMILESC1=C(c2ccccc2)C=C(c2cc(C3=NC(c4ccccc4)c4ccc5ccccc5c4N3)cc(-c3ccccn3)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C46H33N3/c1-4-14-31(15-5-1)35-29-41(32-16-6-2-7-17-32)42(30-35)36-26-37(43-22-12-13-25-47-43)28-38(27-36)46-48-44(34-19-8-3-9-20-34)40-24-23-33-18-10-11-21-39(33)45(40)49-46/h1-30,41,44H,(H,48,49)/t41-,44?/m0/s1
InChIKeyQASZOISIAWGSEN-NXEGMKILSA-N
XLogP11.13
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 153197016
3-(3-pyridin-2-ylphenyl)benzo[h]quinoline
CID 176728682
2-[3,5-bis[6-(3-pyridin-2-ylphenyl)-2-pyridinyl]phenyl]-6-(3-pyridin-2-ylphenyl)pyridine
CID 102128660
2-[3-[3-[3-[2-(naphthalen-1-ylmethyl)phenyl]phenyl]phenyl]phenyl]pyridine
CID 163572146
1-methyl-4-phenanthren-3-yl-6-phenyl-2-[3-(4-phenylphenyl)-5-pyridin-2-ylphenyl]-2H-1,3,5-triazine
CID 159367985
2-phenanthren-3-yl-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170227940
bis(iridium);tris(1-phenylisoquinoline);tris(2-phenylpyridine)
CID 159285657
3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline
CID 118552619
2-[3-(2-phenylphenyl)phenyl]pyridine
CID 59403973
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928
4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 146632178
2-(3,5-dipyridin-2-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 59510704

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline?
The IUPAC name of 2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline (CID 118552463) is 2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline.
What is the SMILES notation for 2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline?
The canonical SMILES for 2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline is C1=C(c2ccccc2)C=C(c2cc(C3=NC(c4ccccc4)c4ccc5ccccc5c4N3)cc(-c3ccccn3)c2)[C@@H]1c1ccccc1.
What is the InChIKey of 2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline?
The InChIKey is QASZOISIAWGSEN-NXEGMKILSA-N. The full InChI is InChI=1S/C46H33N3/c1-4-14-31(15-5-1)35-29-41(32-16-6-2-7-17-32)42(30-35)36-26-37(43-22-12-13-25-47-43)28-38(27-36)46-48-44(34-19-8-3-9-20-34)40-24-23-33-18-10-11-21-39(33)45(40)49-46/h1-30,41,44H,(H,48,49)/t41-,44?/m0/s1.
What are the key properties of 2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline?
2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline has a molecular weight of 627.79 g/mol, XLogP of 11.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5S)-3,5-diphenylcyclopenta-1,3-dien-1-yl]-5-pyridin-2-ylphenyl]-4-phenyl-1,4-dihydrobenzo[h]quinazoline is sourced from PubChem (CID 118552463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).