7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene

C44H30 — CID 163535485

About 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene

7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene (PubChem CID 163535485) has the molecular formula C44H30 and a molecular weight of 558.72 g/mol. Its IUPAC name is 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene
• PubChem CID: 163535485
• Molecular Formula: C44H30
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.23
• IUPAC Name: 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene
• SMILES: Cc1ccc2c(c1)c(-c1ccc3c4c1C=CC1C=CC5C=CC=C3C5C41)cc1c3ccc(C)c4c3c(cc21)-c1ccccc1-4
• InChI: InChI=1S/C44H30/c1-23-10-15-29-35(20-23)36(21-38-34-16-11-24(2)40-30-8-4-3-7-27(30)39(44(34)40)22-37(29)38)28-18-19-33-31-9-5-6-25-12-13-26-14-17-32(28)43(33)42(26)41(25)31/h3-22,25-26,41-42H,1-2H3
• InChIKey: DWPAHIQRHMABHX-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene?

The IUPAC name of 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene (CID 163535485) is 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene.

What is the SMILES notation for 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene?

The canonical SMILES for 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene is Cc1ccc2c(c1)c(-c1ccc3c4c1C=CC1C=CC5C=CC=C3C5C41)cc1c3ccc(C)c4c3c(cc21)-c1ccccc1-4.

What is the InChIKey of 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene?

The InChIKey is DWPAHIQRHMABHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30/c1-23-10-15-29-35(20-23)36(21-38-34-16-11-24(2)40-30-8-4-3-7-27(30)39(44(34)40)22-37(29)38)28-18-19-33-31-9-5-6-25-12-13-26-14-17-32(28)43(33)42(26)41(25)31/h3-22,25-26,41-42H,1-2H3.

What are the key properties of 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene?

7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene has a molecular weight of 558.72 g/mol, XLogP of 11.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,21-dimethyl-4-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-2,4,6,8,11,14,16-heptaenyl)hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene is sourced from PubChem (CID 163535485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).