9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline

C54H37N5 — CID 147835718

About 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline

9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline (PubChem CID 147835718) has the molecular formula C54H37N5 and a molecular weight of 755.93 g/mol. Its IUPAC name is 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline.

Molecular Properties

• Compound Name: 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline
• PubChem CID: 147835718
• Molecular Formula: C54H37N5
• Molecular Weight: 755.93 g/mol
• Exact Mass: 755.30
• IUPAC Name: 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccn4)nc(-c4cccc(-c5ccc6ccc7c(-c8ccccc8)nc(-c8ccccc8)nc7c6c5)c4)n3)cc21
• InChI: InChI=1S/C54H37N5/c1-54(2)45-21-10-9-20-41(45)42-27-26-39(32-46(42)54)48-33-49(47-22-11-12-29-55-47)57-53(56-48)40-19-13-18-37(30-40)38-24-23-34-25-28-43-50(35-14-5-3-6-15-35)58-52(36-16-7-4-8-17-36)59-51(43)44(34)31-38/h3-33H,1-2H3
• InChIKey: HRYQTCJGFSEIHF-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.93
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline?

The IUPAC name of 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline (CID 147835718) is 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline.

What is the SMILES notation for 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline?

The canonical SMILES for 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccn4)nc(-c4cccc(-c5ccc6ccc7c(-c8ccccc8)nc(-c8ccccc8)nc7c6c5)c4)n3)cc21.

What is the InChIKey of 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline?

The InChIKey is HRYQTCJGFSEIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N5/c1-54(2)45-21-10-9-20-41(45)42-27-26-39(32-46(42)54)48-33-49(47-22-11-12-29-55-47)57-53(56-48)40-19-13-18-37(30-40)38-24-23-34-25-28-43-50(35-14-5-3-6-15-35)58-52(36-16-7-4-8-17-36)59-51(43)44(34)31-38/h3-33H,1-2H3.

What are the key properties of 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline?

9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline has a molecular weight of 755.93 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline is sourced from PubChem (CID 147835718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).