21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C59H40 — CID 140724749

About 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 140724749) has the molecular formula C59H40 and a molecular weight of 748.97 g/mol. Its IUPAC name is 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 140724749
• Molecular Formula: C59H40
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.31
• IUPAC Name: 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
• SMILES: CC1(C)c2cccc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7ccccc7c6)cc5)c5ccccc45)cc3)c2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C59H40/c1-59(2)53-25-13-24-44(56(53)57-47-18-7-5-16-45(47)46-17-6-12-23-52(46)58(57)59)39-29-33-41(34-30-39)55-50-21-10-8-19-48(50)54(49-20-9-11-22-51(49)55)40-31-26-38(27-32-40)43-35-28-37-14-3-4-15-42(37)36-43/h3-36H,1-2H3
• InChIKey: PZPYPJSWZHDTMM-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 140724749) is 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is CC1(C)c2cccc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7ccccc7c6)cc5)c5ccccc45)cc3)c2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is PZPYPJSWZHDTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40/c1-59(2)53-25-13-24-44(56(53)57-47-18-7-5-16-45(47)46-17-6-12-23-52(46)58(57)59)39-29-33-41(34-30-39)55-50-21-10-8-19-48(50)54(49-20-9-11-22-51(49)55)40-31-26-38(27-32-40)43-35-28-37-14-3-4-15-42(37)36-43/h3-36H,1-2H3.

What are the key properties of 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 748.97 g/mol, XLogP of 16.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 140724749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).