10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C49H34 — CID 123220350

About 10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[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-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 123220350) has the molecular formula C49H34 and a molecular weight of 622.81 g/mol. Its IUPAC name is 10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[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-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 123220350
• Molecular Formula: C49H34
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.27
• IUPAC Name: 10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[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(-c4ccc5ccccc5c4)c4cc(-c5ccccc5)ccc4c(-c4ccc5ccccc5c4)c3cc21
• InChI: InChI=1S/C49H34/c1-49(2)45-19-11-10-18-39(45)41-29-43-44(30-46(41)49)47(37-22-20-32-14-6-8-16-34(32)26-37)40-25-24-36(31-12-4-3-5-13-31)28-42(40)48(43)38-23-21-33-15-7-9-17-35(33)27-38/h3-30H,1-2H3
• InChIKey: XGYXPBDTYNZNIM-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'}

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[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-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 123220350) is 10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[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-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[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-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[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(-c4ccc5ccccc5c4)c4cc(-c5ccccc5)ccc4c(-c4ccc5ccccc5c4)c3cc21.

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

What are the key properties of 10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[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-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[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 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 10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[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 123220350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).