21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C49H34 — CID 140724573

About 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 140724573) has the molecular formula C49H34 and a molecular weight of 622.81 g/mol. Its IUPAC name is 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 140724573
• Molecular Formula: C49H34
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.27
• IUPAC Name: 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)cc2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C49H34/c1-49(2)44-29-28-34(30-43(44)47-37-18-8-6-16-35(37)36-17-7-13-23-42(36)48(47)49)46-40-21-11-9-19-38(40)45(39-20-10-12-22-41(39)46)33-26-24-32(25-27-33)31-14-4-3-5-15-31/h3-30H,1-2H3
• InChIKey: RSYQSUPUZJXXJL-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	13.61
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-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 140724573) is 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)cc2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is RSYQSUPUZJXXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34/c1-49(2)44-29-28-34(30-43(44)47-37-18-8-6-16-35(37)36-17-7-13-23-42(36)48(47)49)46-40-21-11-9-19-38(40)45(39-20-10-12-22-41(39)46)33-26-24-32(25-27-33)31-14-4-3-5-15-31/h3-30H,1-2H3.

What are the key properties of 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 622.81 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 140724573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).