2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline

C45H34N4O2 — CID 176817297

About 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline

2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline (PubChem CID 176817297) has the molecular formula C45H34N4O2 and a molecular weight of 662.79 g/mol. Its IUPAC name is 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline.

Molecular Properties

• Compound Name: 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline
• PubChem CID: 176817297
• Molecular Formula: C45H34N4O2
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.27
• IUPAC Name: 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(cc23)oc2ccccc24)nc2ccc3cncnc3c21
• InChI: InChI=1S/C45H34N4O2/c1-25(2)33-19-29(27-11-6-5-7-12-27)20-34(26(3)4)42(33)49-43-37(18-17-28-23-46-24-47-41(28)43)48-45(49)32-15-10-14-31-36-22-39-35(21-40(36)51-44(31)32)30-13-8-9-16-38(30)50-39/h5-26H,1-4H3
• InChIKey: FSRNDHBPYVJXBV-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline?

The IUPAC name of 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline (CID 176817297) is 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline.

What is the SMILES notation for 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline?

The canonical SMILES for 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(cc23)oc2ccccc24)nc2ccc3cncnc3c21.

What is the InChIKey of 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline?

The InChIKey is FSRNDHBPYVJXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4O2/c1-25(2)33-19-29(27-11-6-5-7-12-27)20-34(26(3)4)42(33)49-43-37(18-17-28-23-46-24-47-41(28)43)48-45(49)32-15-10-14-31-36-22-39-35(21-40(36)51-44(31)32)30-13-8-9-16-38(30)50-39/h5-26H,1-4H3.

What are the key properties of 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline?

2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline has a molecular weight of 662.79 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline is sourced from PubChem (CID 176817297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).