2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole

C56H37NO — CID 58411999

About 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole

2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole (PubChem CID 58411999) has the molecular formula C56H37NO and a molecular weight of 739.92 g/mol. Its IUPAC name is 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole
• PubChem CID: 58411999
• Molecular Formula: C56H37NO
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.29
• IUPAC Name: 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole
• SMILES: CC1(C)c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)ccc2-c2cc3c(-c4cccc5ccccc45)c4ccccc4c(-c4cccc5ccccc45)c3cc21
• InChI: InChI=1S/C56H37NO/c1-56(2)49-31-38(34-25-27-37(28-26-34)55-57-51-23-9-10-24-52(51)58-55)29-30-41(49)46-32-47-48(33-50(46)56)54(43-22-12-16-36-14-4-6-18-40(36)43)45-20-8-7-19-44(45)53(47)42-21-11-15-35-13-3-5-17-39(35)42/h3-33H,1-2H3
• InChIKey: PPCFSMPQZWUVMG-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole (CID 58411999) is 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole is CC1(C)c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)ccc2-c2cc3c(-c4cccc5ccccc45)c4ccccc4c(-c4cccc5ccccc45)c3cc21.

What is the InChIKey of 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole?

The InChIKey is PPCFSMPQZWUVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NO/c1-56(2)49-31-38(34-25-27-37(28-26-34)55-57-51-23-9-10-24-52(51)58-55)29-30-41(49)46-32-47-48(33-50(46)56)54(43-22-12-16-36-14-4-6-18-40(36)43)45-20-8-7-19-44(45)53(47)42-21-11-15-35-13-3-5-17-39(35)42/h3-33H,1-2H3.

What are the key properties of 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole?

2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole has a molecular weight of 739.92 g/mol, XLogP of 15.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58411999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).