7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene

C78H38F6 — CID 163474325

About 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene

7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene (PubChem CID 163474325) has the molecular formula C78H38F6 and a molecular weight of 1089.15 g/mol. Its IUPAC name is 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene.

Molecular Properties

• Compound Name: 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene
• PubChem CID: 163474325
• Molecular Formula: C78H38F6
• Molecular Weight: 1089.15 g/mol
• Exact Mass: 1088.29
• IUPAC Name: 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene
• SMILES: Fc1cccc(-c2cc(-c3cccc(F)c3)c3c(c2-c2cccc(F)c2)-c2ccc4c5ccc6c7ccc8c9c(ccc(c%10ccc(c%11ccc-3c2c%114)c5c%106)c97)-c2c(-c3cccc(F)c3)cc(-c3cccc(F)c3)c(-c3cccc(F)c3)c2-8)c1
• InChI: InChI=1S/C78H38F6/c79-45-13-1-7-39(31-45)63-37-65(41-9-3-15-47(81)33-41)75-59-27-23-55-51-19-20-52-56-24-28-60-74-62(78-68(44-12-6-18-50(84)36-44)64(40-8-2-14-46(80)32-40)38-66(76(60)78)42-10-4-16-48(82)34-42)30-26-58(72(56)74)54-22-21-53(69(51)70(52)54)57-25-29-61(73(59)71(55)57)77(75)67(63)43-11-5-17-49(83)35-43/h1-38H
• InChIKey: BZDRQOXPRGWCSZ-UHFFFAOYSA-N
• XLogP: 22.77
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.15
LogP ≤ 5	22.77
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 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene?

The IUPAC name of 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene (CID 163474325) is 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene.

What is the SMILES notation for 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene?

The canonical SMILES for 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene is Fc1cccc(-c2cc(-c3cccc(F)c3)c3c(c2-c2cccc(F)c2)-c2ccc4c5ccc6c7ccc8c9c(ccc(c%10ccc(c%11ccc-3c2c%114)c5c%106)c97)-c2c(-c3cccc(F)c3)cc(-c3cccc(F)c3)c(-c3cccc(F)c3)c2-8)c1.

What is the InChIKey of 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene?

The InChIKey is BZDRQOXPRGWCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H38F6/c79-45-13-1-7-39(31-45)63-37-65(41-9-3-15-47(81)33-41)75-59-27-23-55-51-19-20-52-56-24-28-60-74-62(78-68(44-12-6-18-50(84)36-44)64(40-8-2-14-46(80)32-40)38-66(76(60)78)42-10-4-16-48(82)34-42)30-26-58(72(56)74)54-22-21-53(69(51)70(52)54)57-25-29-61(73(59)71(55)57)77(75)67(63)43-11-5-17-49(83)35-43/h1-38H.

What are the key properties of 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene?

7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene has a molecular weight of 1089.15 g/mol, XLogP of 22.77, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8,10,25,27,28-hexakis(3-fluorophenyl)dodecacyclo[17.17.2.22,5.220,23.03,15.04,12.06,11.016,37.021,33.022,30.024,29.034,38]dotetraconta-1(36),2(42),3(15),4(12),5(41),6,8,10,13,16(37),17,19(38),20,22,24,26,28,30,32,34,39-henicosaene is sourced from PubChem (CID 163474325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).