2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole

C58H37NO — CID 58411964

About 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole

2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole (PubChem CID 58411964) has the molecular formula C58H37NO and a molecular weight of 763.94 g/mol. Its IUPAC name is 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole
• PubChem CID: 58411964
• Molecular Formula: C58H37NO
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.29
• IUPAC Name: 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4cc5ccccc5c5ccccc45)c4ccc(-c5nc6ccccc6o5)cc4c(-c4cc5ccccc5c5ccccc45)c3cc21
• InChI: InChI=1S/C58H37NO/c1-58(2)51-24-12-11-23-43(51)45-32-49-50(33-52(45)58)56(47-30-35-16-4-6-18-38(35)40-20-8-10-22-42(40)47)48-31-36(57-59-53-25-13-14-26-54(53)60-57)27-28-44(48)55(49)46-29-34-15-3-5-17-37(34)39-19-7-9-21-41(39)46/h3-33H,1-2H3
• InChIKey: RIXACRNQGAVZCA-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole?

The IUPAC name of 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole (CID 58411964) is 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2cc3c(-c4cc5ccccc5c5ccccc45)c4ccc(-c5nc6ccccc6o5)cc4c(-c4cc5ccccc5c5ccccc45)c3cc21.

What is the InChIKey of 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole?

The InChIKey is RIXACRNQGAVZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NO/c1-58(2)51-24-12-11-23-43(51)45-32-49-50(33-52(45)58)56(47-30-35-16-4-6-18-38(35)40-20-8-10-22-42(40)47)48-31-36(57-59-53-25-13-14-26-54(53)60-57)27-28-44(48)55(49)46-29-34-15-3-5-17-37(34)39-19-7-9-21-41(39)46/h3-33H,1-2H3.

What are the key properties of 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole?

2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole has a molecular weight of 763.94 g/mol, XLogP of 16.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole is sourced from PubChem (CID 58411964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).