20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene

C87H54 — CID 123980454

About 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene

20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene (PubChem CID 123980454) has the molecular formula C87H54 and a molecular weight of 1099.39 g/mol. Its IUPAC name is 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene
• PubChem CID: 123980454
• Molecular Formula: C87H54
• Molecular Weight: 1099.39 g/mol
• Exact Mass: 1098.42
• IUPAC Name: 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene
• SMILES: CC1(C)c2cc3c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4c4ccccc4c3cc2-c2cc3c4ccccc4c4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c3cc21
• InChI: InChI=1S/C87H54/c1-87(2)81-49-77-61-43-41-53(83-65-31-11-15-35-69(65)85(70-36-16-12-32-66(70)83)63-39-19-23-51-21-3-5-25-55(51)63)45-73(61)57-27-7-9-29-59(57)75(77)47-79(81)80-48-76-60-30-10-8-28-58(60)74-46-54(42-44-62(74)78(76)50-82(80)87)84-67-33-13-17-37-71(67)86(72-38-18-14-34-68(72)84)64-40-20-24-52-22-4-6-26-56(52)64/h3-50H,1-2H3
• InChIKey: JYABZORQWHUGJH-UHFFFAOYSA-N
• XLogP: 24.50
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.39
LogP ≤ 5	24.50
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-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene?

The IUPAC name of 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene (CID 123980454) is 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene.

What is the SMILES notation for 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene?

The canonical SMILES for 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene is CC1(C)c2cc3c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4c4ccccc4c3cc2-c2cc3c4ccccc4c4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c3cc21.

What is the InChIKey of 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene?

The InChIKey is JYABZORQWHUGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H54/c1-87(2)81-49-77-61-43-41-53(83-65-31-11-15-35-69(65)85(70-36-16-12-32-66(70)83)63-39-19-23-51-21-3-5-25-55(51)63)45-73(61)57-27-7-9-29-59(57)75(77)47-79(81)80-48-76-60-30-10-8-28-58(60)74-46-54(42-44-62(74)78(76)50-82(80)87)84-67-33-13-17-37-71(67)86(72-38-18-14-34-68(72)84)64-40-20-24-52-22-4-6-26-56(52)64/h3-50H,1-2H3.

What are the key properties of 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene?

20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene has a molecular weight of 1099.39 g/mol, XLogP of 24.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-13,27-bis(10-naphthalen-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(29),25,27,30,32,34,36-octadecaene is sourced from PubChem (CID 123980454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).