10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C57H40 — CID 58175422

About 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 58175422) has the molecular formula C57H40 and a molecular weight of 724.95 g/mol. Its IUPAC name is 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 58175422
• Molecular Formula: C57H40
• Molecular Weight: 724.95 g/mol
• Exact Mass: 724.31
• IUPAC Name: 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6ccccc6c5)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21
• InChI: InChI=1S/C57H40/c1-57(2)53-20-12-11-19-47(53)49-35-51-52(36-54(49)57)56(43-28-23-41(24-29-43)38-15-7-4-8-16-38)50-34-46(45-30-25-39-17-9-10-18-44(39)33-45)31-32-48(50)55(51)42-26-21-40(22-27-42)37-13-5-3-6-14-37/h3-36H,1-2H3
• InChIKey: BCWQFQYOKOSGOM-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.95
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 58175422) is 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6ccccc6c5)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21.

What is the InChIKey of 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is BCWQFQYOKOSGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40/c1-57(2)53-20-12-11-19-47(53)49-35-51-52(36-54(49)57)56(43-28-23-41(24-29-43)38-15-7-4-8-16-38)50-34-46(45-30-25-39-17-9-10-18-44(39)33-45)31-32-48(50)55(51)42-26-21-40(22-27-42)37-13-5-3-6-14-37/h3-36H,1-2H3.

What are the key properties of 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 724.95 g/mol, XLogP of 15.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-17-naphthalen-2-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 58175422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).