20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene

C69H42 — CID 123715040

About 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene

20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene (PubChem CID 123715040) has the molecular formula C69H42 and a molecular weight of 871.10 g/mol. Its IUPAC name is 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene
• PubChem CID: 123715040
• Molecular Formula: C69H42
• Molecular Weight: 871.10 g/mol
• Exact Mass: 870.33
• IUPAC Name: 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene
• SMILES: CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccccc4c4cc(-c5c6ccccc6c(-c6ccc7ccc8cccc9ccc6c7c89)c6ccccc56)ccc4c3cc21
• InChI: InChI=1S/C69H42/c1-69(2)63-37-59-46-19-6-4-17-44(46)43-16-3-5-18-45(43)57(59)35-61(63)62-36-58-48-21-8-7-20-47(48)56-34-42(30-31-49(56)60(58)38-64(62)69)66-50-22-9-11-24-52(50)68(53-25-12-10-23-51(53)66)55-33-29-41-27-26-39-14-13-15-40-28-32-54(55)67(41)65(39)40/h3-38H,1-2H3
• InChIKey: GMSNBXXYZWAKTJ-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.10
LogP ≤ 5	19.45
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 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene?

The IUPAC name of 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene (CID 123715040) is 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene.

What is the SMILES notation for 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene?

The canonical SMILES for 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccccc4c4cc(-c5c6ccccc6c(-c6ccc7ccc8cccc9ccc6c7c89)c6ccccc56)ccc4c3cc21.

What is the InChIKey of 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene?

The InChIKey is GMSNBXXYZWAKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42/c1-69(2)63-37-59-46-19-6-4-17-44(46)43-16-3-5-18-45(43)57(59)35-61(63)62-36-58-48-21-8-7-20-47(48)56-34-42(30-31-49(56)60(58)38-64(62)69)66-50-22-9-11-24-52(50)68(53-25-12-10-23-51(53)66)55-33-29-41-27-26-39-14-13-15-40-28-32-54(55)67(41)65(39)40/h3-38H,1-2H3.

What are the key properties of 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene?

20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene has a molecular weight of 871.10 g/mol, XLogP of 19.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-13-(10-pyren-1-ylanthracen-9-yl)nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene is sourced from PubChem (CID 123715040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).