2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole

C37H24N2O2 — CID 58411806

About 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole

2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole (PubChem CID 58411806) has the molecular formula C37H24N2O2 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole
• PubChem CID: 58411806
• Molecular Formula: C37H24N2O2
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.18
• IUPAC Name: 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5o4)c4ccccc4c(-c4nc5ccccc5o4)c3cc21
• InChI: InChI=1S/C37H24N2O2/c1-37(2)27-14-6-5-11-21(27)24-19-25-26(20-28(24)37)34(36-39-30-16-8-10-18-32(30)41-36)23-13-4-3-12-22(23)33(25)35-38-29-15-7-9-17-31(29)40-35/h3-20H,1-2H3
• InChIKey: RPMPBQCFZLWRFM-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole?

The IUPAC name of 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole (CID 58411806) is 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5o4)c4ccccc4c(-c4nc5ccccc5o4)c3cc21.

What is the InChIKey of 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole?

The InChIKey is RPMPBQCFZLWRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2O2/c1-37(2)27-14-6-5-11-21(27)24-19-25-26(20-28(24)37)34(36-39-30-16-8-10-18-32(30)41-36)23-13-4-3-12-22(23)33(25)35-38-29-15-7-9-17-31(29)40-35/h3-20H,1-2H3.

What are the key properties of 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole?

2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole has a molecular weight of 528.61 g/mol, XLogP of 9.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole is sourced from PubChem (CID 58411806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).