10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

C53H34 — CID 58175285

About 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 58175285) has the molecular formula C53H34 and a molecular weight of 670.86 g/mol. Its IUPAC name is 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• PubChem CID: 58175285
• Molecular Formula: C53H34
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.27
• IUPAC Name: 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4ccc5c6cccc7cccc(c8cccc4c85)c76)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21
• InChI: InChI=1S/C53H34/c1-53(2)47-23-8-7-16-35(47)44-29-45-46(30-48(44)53)50(34-25-24-31-12-3-4-13-33(31)28-34)36-17-5-6-18-39(36)52(45)43-27-26-42-38-20-10-15-32-14-9-19-37(49(32)38)40-21-11-22-41(43)51(40)42/h3-30H,1-2H3
• InChIKey: OKCHVOXTAHKOIW-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	14.84
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 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The IUPAC name of 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 58175285) is 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

What is the SMILES notation for 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The canonical SMILES for 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is CC1(C)c2ccccc2-c2cc3c(-c4ccc5c6cccc7cccc(c8cccc4c85)c76)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.

What is the InChIKey of 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The InChIKey is OKCHVOXTAHKOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34/c1-53(2)47-23-8-7-16-35(47)44-29-45-46(30-48(44)53)50(34-25-24-31-12-3-4-13-33(31)28-34)36-17-5-6-18-39(36)52(45)43-27-26-42-38-20-10-15-32-14-9-19-37(49(32)38)40-21-11-22-41(43)51(40)42/h3-30H,1-2H3.

What are the key properties of 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene has a molecular weight of 670.86 g/mol, XLogP of 14.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-14-naphthalen-2-yl-21-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 58175285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).