2-[3-(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-17-yl)phenyl]-4-phenylquinazoline

C41H28N2O2 — CID 138574124

About 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline

2-[3-(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-17-yl)phenyl]-4-phenylquinazoline (PubChem CID 138574124) has the molecular formula C41H28N2O2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline.

Molecular Properties

• Compound Name: 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline
• PubChem CID: 138574124
• Molecular Formula: C41H28N2O2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.22
• IUPAC Name: 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cc(-c2cccc(-c4nc(-c5ccccc5)c5ccccc5n4)c2)ccc1O3
• InChI: InChI=1S/C41H28N2O2/c1-41(2)32-17-8-6-15-29(32)31-23-37-38(24-33(31)41)45-36-22-27(19-20-35(36)44-37)26-13-10-14-28(21-26)40-42-34-18-9-7-16-30(34)39(43-40)25-11-4-3-5-12-25/h3-24H,1-2H3
• InChIKey: WDSRIMKQAWJRMZ-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline?

The IUPAC name of 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline (CID 138574124) is 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline.

What is the SMILES notation for 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline?

The canonical SMILES for 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cc(-c2cccc(-c4nc(-c5ccccc5)c5ccccc5n4)c2)ccc1O3.

What is the InChIKey of 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline?

The InChIKey is WDSRIMKQAWJRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2O2/c1-41(2)32-17-8-6-15-29(32)31-23-37-38(24-33(31)41)45-36-22-27(19-20-35(36)44-37)26-13-10-14-28(21-26)40-42-34-18-9-7-16-30(34)39(43-40)25-11-4-3-5-12-25/h3-24H,1-2H3.

What are the key properties of 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline?

2-[3-(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-17-yl)phenyl]-4-phenylquinazoline has a molecular weight of 580.69 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(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-17-yl)phenyl]-4-phenylquinazoline is sourced from PubChem (CID 138574124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).