coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene

C108H100 — CID 159217164

About coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene

coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene (PubChem CID 159217164) has the molecular formula C108H100 and a molecular weight of 1397.99 g/mol. Its IUPAC name is coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene.

Molecular Properties

• Compound Name: coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene
• PubChem CID: 159217164
• Molecular Formula: C108H100
• Molecular Weight: 1397.99 g/mol
• Exact Mass: 1396.78
• IUPAC Name: coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc2c(c1)cc1cccc3c4cccc5cccc(c54)c2c13.c1ccc2c3c4c(ccc5ccc6cccc-3c6c54)cc2c1.c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
• InChI: InChI=1S/C24H12.C24H14.C22H12.C22H14.8C2H6/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;1-2-10-18-16(6-1)14-17-9-5-12-20-19-11-3-7-15-8-4-13-21(22(15)19)24(18)23(17)20;1-2-6-17-15(4-1)12-16-11-10-14-9-8-13-5-3-7-18-19(13)20(14)21(16)22(17)18;1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1;8*1-2/h1-12H;1-14H;1-12H;1-14H;8*1-2H3
• InChIKey: KRFIEQOSAIOAFW-UHFFFAOYSA-N
• XLogP: 34.60
• TPSA: 0.00 Ų
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1397.99
LogP ≤ 5	34.60
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 coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene?

The IUPAC name of coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene (CID 159217164) is coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene.

What is the SMILES notation for coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene?

The canonical SMILES for coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene is CC.CC.CC.CC.CC.CC.CC.CC.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1ccc2c(c1)cc1cccc3c4cccc5cccc(c54)c2c13.c1ccc2c3c4c(ccc5ccc6cccc-3c6c54)cc2c1.c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1.

What is the InChIKey of coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene?

The InChIKey is KRFIEQOSAIOAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12.C24H14.C22H12.C22H14.8C2H6/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;1-2-10-18-16(6-1)14-17-9-5-12-20-19-11-3-7-15-8-4-13-21(22(15)19)24(18)23(17)20;1-2-6-17-15(4-1)12-16-11-10-14-9-8-13-5-3-7-18-19(13)20(14)21(16)22(17)18;1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1;8*1-2/h1-12H;1-14H;1-12H;1-14H;8*1-2H3.

What are the key properties of coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene?

coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene has a molecular weight of 1397.99 g/mol, XLogP of 34.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene is sourced from PubChem (CID 159217164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).