3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline

C54H37N3 — CID 167020890

About 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline

3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline (PubChem CID 167020890) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline
• PubChem CID: 167020890
• Molecular Formula: C54H37N3
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.30
• IUPAC Name: 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline
• SMILES: C1=C[C@H](c2cc(Cc3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4cnc5ccccc5c4)cc3)n2)CC=C1c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C54H37N3/c1-4-14-45-39(11-1)29-42(47-16-6-7-17-48(45)47)31-44-33-53(57-54(56-44)38-27-21-35(22-28-38)43-30-41-13-3-10-20-52(41)55-34-43)37-25-23-36(24-26-37)51-32-40-12-2-5-15-46(40)49-18-8-9-19-50(49)51/h1-25,27-30,32-34,37H,26,31H2/t37-/m0/s1
• InChIKey: DBRPPHGJGUEUDM-QNGWXLTQSA-N
• XLogP: 13.69
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline?

The IUPAC name of 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline (CID 167020890) is 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline.

What is the SMILES notation for 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline?

The canonical SMILES for 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline is C1=C[C@H](c2cc(Cc3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4cnc5ccccc5c4)cc3)n2)CC=C1c1cc2ccccc2c2ccccc12.

What is the InChIKey of 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline?

The InChIKey is DBRPPHGJGUEUDM-QNGWXLTQSA-N. The full InChI is InChI=1S/C54H37N3/c1-4-14-45-39(11-1)29-42(47-16-6-7-17-48(45)47)31-44-33-53(57-54(56-44)38-27-21-35(22-28-38)43-30-41-13-3-10-20-52(41)55-34-43)37-25-23-36(24-26-37)51-32-40-12-2-5-15-46(40)49-18-8-9-19-50(49)51/h1-25,27-30,32-34,37H,26,31H2/t37-/m0/s1.

What are the key properties of 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline?

3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline has a molecular weight of 727.91 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(1R)-4-phenanthren-9-ylcyclohexa-2,4-dien-1-yl]-6-(phenanthren-9-ylmethyl)pyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 167020890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).