10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene

C55H38 — CID 123577750

About 10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene

10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene (PubChem CID 123577750) has the molecular formula C55H38 and a molecular weight of 698.91 g/mol. Its IUPAC name is 10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
• PubChem CID: 123577750
• Molecular Formula: C55H38
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.30
• IUPAC Name: 10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
• SMILES: CC1(C)c2cc(-c3ccccc3)ccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccc(-c5ccccc5)cc4c(-c4ccc5ccccc5c4)c3cc21
• InChI: InChI=1S/C55H38/c1-55(2)51-32-42(36-15-7-4-8-16-36)25-27-45(51)47-33-49-50(34-52(47)55)54(44-24-22-38-18-10-12-20-40(38)30-44)48-31-41(35-13-5-3-6-14-35)26-28-46(48)53(49)43-23-21-37-17-9-11-19-39(37)29-43/h3-34H,1-2H3
• InChIKey: NITRKTKUZSAQIF-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	15.27
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-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

The IUPAC name of 10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene (CID 123577750) is 10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene.

What is the SMILES notation for 10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

The canonical SMILES for 10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene is CC1(C)c2cc(-c3ccccc3)ccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccc(-c5ccccc5)cc4c(-c4ccc5ccccc5c4)c3cc21.

What is the InChIKey of 10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

The InChIKey is NITRKTKUZSAQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38/c1-55(2)51-32-42(36-15-7-4-8-16-36)25-27-45(51)47-33-49-50(34-52(47)55)54(44-24-22-38-18-10-12-20-40(38)30-44)48-31-41(35-13-5-3-6-14-35)26-28-46(48)53(49)43-23-21-37-17-9-11-19-39(37)29-43/h3-34H,1-2H3.

What are the key properties of 10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

10,10-dimethyl-14,21-dinaphthalen-2-yl-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene has a molecular weight of 698.91 g/mol, XLogP of 15.27, 4 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-7,17-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene is sourced from PubChem (CID 123577750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).