7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene

C49H32O2 — CID 167352098

About 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene

7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene (PubChem CID 167352098) has the molecular formula C49H32O2 and a molecular weight of 652.79 g/mol. Its IUPAC name is 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
• PubChem CID: 167352098
• Molecular Formula: C49H32O2
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.24
• IUPAC Name: 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
• SMILES: Cc1cc2oc3c(-c4ccccc4)c4oc5ccc(-c6cccc(-c7ccccc7)c6)cc5c4cc3c2cc1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C49H32O2/c1-31-25-46-42(29-40(31)39-22-12-20-36(27-39)33-15-7-3-8-16-33)44-30-43-41-28-38(37-21-11-19-35(26-37)32-13-5-2-6-14-32)23-24-45(41)50-48(43)47(49(44)51-46)34-17-9-4-10-18-34/h2-30H,1H3
• InChIKey: NXOXJHPTARHZRN-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene?

The IUPAC name of 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene (CID 167352098) is 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene.

What is the SMILES notation for 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene?

The canonical SMILES for 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene is Cc1cc2oc3c(-c4ccccc4)c4oc5ccc(-c6cccc(-c7ccccc7)c6)cc5c4cc3c2cc1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene?

The InChIKey is NXOXJHPTARHZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32O2/c1-31-25-46-42(29-40(31)39-22-12-20-36(27-39)33-15-7-3-8-16-33)44-30-43-41-28-38(37-21-11-19-35(26-37)32-13-5-2-6-14-32)23-24-45(41)50-48(43)47(49(44)51-46)34-17-9-4-10-18-34/h2-30H,1H3.

What are the key properties of 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene?

7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene has a molecular weight of 652.79 g/mol, XLogP of 14.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-12-phenyl-6,18-bis(3-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene is sourced from PubChem (CID 167352098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).