2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline

C35H24N2O2 — CID 138574402

About 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline

2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline (PubChem CID 138574402) has the molecular formula C35H24N2O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline.

Molecular Properties

• Compound Name: 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline
• PubChem CID: 138574402
• Molecular Formula: C35H24N2O2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2nc(-c4ccccc4)c4ccccc4n2)cc1O3
• InChI: InChI=1S/C35H24N2O2/c1-35(2)26-14-8-6-12-23(26)25-19-31-32(20-27(25)35)38-29-17-16-22(18-30(29)39-31)34-36-28-15-9-7-13-24(28)33(37-34)21-10-4-3-5-11-21/h3-20H,1-2H3
• InChIKey: ZHABITHHBNAZCX-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline?

The IUPAC name of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline (CID 138574402) is 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline.

What is the SMILES notation for 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline?

The canonical SMILES for 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2nc(-c4ccccc4)c4ccccc4n2)cc1O3.

What is the InChIKey of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline?

The InChIKey is ZHABITHHBNAZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O2/c1-35(2)26-14-8-6-12-23(26)25-19-31-32(20-27(25)35)38-29-17-16-22(18-30(29)39-31)34-36-28-15-9-7-13-24(28)33(37-34)21-10-4-3-5-11-21/h3-20H,1-2H3.

What are the key properties of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline?

2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline has a molecular weight of 504.59 g/mol, XLogP of 9.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4-phenylquinazoline is sourced from PubChem (CID 138574402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).