2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline

C47H32N2 — CID 121431142

About 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline

2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline (PubChem CID 121431142) has the molecular formula C47H32N2 and a molecular weight of 624.79 g/mol. Its IUPAC name is 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline.

Molecular Properties

• Compound Name: 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline
• PubChem CID: 121431142
• Molecular Formula: C47H32N2
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.26
• IUPAC Name: 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline
• SMILES: CC1(C)c2c(ccc3cc(-c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)cc4)ccc23)-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C47H32N2/c1-47(2)43-34-26-24-32(28-33(34)25-27-40(43)42-37-16-8-6-14-35(37)36-15-7-9-17-38(36)44(42)47)29-20-22-31(23-21-29)46-48-41-19-11-10-18-39(41)45(49-46)30-12-4-3-5-13-30/h3-28H,1-2H3
• InChIKey: DGTOPTCBNBHRBO-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline?

The IUPAC name of 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline (CID 121431142) is 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline.

What is the SMILES notation for 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline?

The canonical SMILES for 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline is CC1(C)c2c(ccc3cc(-c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)cc4)ccc23)-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline?

The InChIKey is DGTOPTCBNBHRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2/c1-47(2)43-34-26-24-32(28-33(34)25-27-40(43)42-37-16-8-6-14-35(37)36-15-7-9-17-38(36)44(42)47)29-20-22-31(23-21-29)46-48-41-19-11-10-18-39(41)45(49-46)30-12-4-3-5-13-30/h3-28H,1-2H3.

What are the key properties of 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline?

2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline has a molecular weight of 624.79 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline is sourced from PubChem (CID 121431142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).