10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene

C43H28 — CID 123499931

About 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene

10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene (PubChem CID 123499931) has the molecular formula C43H28 and a molecular weight of 544.70 g/mol. Its IUPAC name is 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
• PubChem CID: 123499931
• Molecular Formula: C43H28
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.22
• IUPAC Name: 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
• SMILES: CC1(C)c2ccccc2-c2cc3ccc4ccc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4c3cc21
• InChI: InChI=1S/C43H28/c1-43(2)39-15-4-3-10-30(39)38-23-28-19-17-25-16-18-27(22-36(25)37(28)24-40(38)43)29-20-21-35-33-12-6-9-26-8-5-11-32(41(26)33)34-14-7-13-31(29)42(34)35/h3-24H,1-2H3
• InChIKey: VVEXANQBEUPYRD-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	12.02
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-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?

The IUPAC name of 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene (CID 123499931) is 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene.

What is the SMILES notation for 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?

The canonical SMILES for 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene is CC1(C)c2ccccc2-c2cc3ccc4ccc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4c3cc21.

What is the InChIKey of 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?

The InChIKey is VVEXANQBEUPYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28/c1-43(2)39-15-4-3-10-30(39)38-23-28-19-17-25-16-18-27(22-36(25)37(28)24-40(38)43)29-20-21-35-33-12-6-9-26-8-5-11-32(41(26)33)34-14-7-13-31(29)42(34)35/h3-24H,1-2H3.

What are the key properties of 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?

10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene has a molecular weight of 544.70 g/mol, XLogP of 12.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene is sourced from PubChem (CID 123499931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).