12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene

C90H56B3N7 — CID 167378161

About 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene

12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene (PubChem CID 167378161) has the molecular formula C90H56B3N7 and a molecular weight of 1267.92 g/mol. Its IUPAC name is 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene.

Molecular Properties

• Compound Name: 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene
• PubChem CID: 167378161
• Molecular Formula: C90H56B3N7
• Molecular Weight: 1267.92 g/mol
• Exact Mass: 1267.49
• IUPAC Name: 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene
• SMILES: c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)c2c3c(cc4c6cc7c(cc6n5c42)N(c2ccccc2)c2cccc4c2B7c2ccccc2N4c2ccccc2)B2c4ccccc4N(c4ccccc4)c4cccc(c42)N3c2ccccc2)cc1
• InChI: InChI=1S/C90H56B3N7/c1-7-28-57(29-8-1)94-72-43-22-19-40-66(72)91-69-52-63-64-53-71-90(99(62-38-17-6-18-39-62)80-51-27-48-77-88(80)93(71)68-42-21-24-45-74(68)96(77)59-32-11-3-12-33-59)85-65-54-83-70(55-81(65)100(89(64)85)82(63)56-84(69)98(61-36-15-5-16-37-61)79-50-26-46-75(94)86(79)91)92-67-41-20-23-44-73(67)95(58-30-9-2-10-31-58)76-47-25-49-78(87(76)92)97(83)60-34-13-4-14-35-60/h1-56H
• InChIKey: FCERVHNNHUMUTN-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 23.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.92
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene?

The IUPAC name of 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene (CID 167378161) is 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene.

What is the SMILES notation for 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene?

The canonical SMILES for 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene is c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)c2c3c(cc4c6cc7c(cc6n5c42)N(c2ccccc2)c2cccc4c2B7c2ccccc2N4c2ccccc2)B2c4ccccc4N(c4ccccc4)c4cccc(c42)N3c2ccccc2)cc1.

What is the InChIKey of 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene?

The InChIKey is FCERVHNNHUMUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H56B3N7/c1-7-28-57(29-8-1)94-72-43-22-19-40-66(72)91-69-52-63-64-53-71-90(99(62-38-17-6-18-39-62)80-51-27-48-77-88(80)93(71)68-42-21-24-45-74(68)96(77)59-32-11-3-12-33-59)85-65-54-83-70(55-81(65)100(89(64)85)82(63)56-84(69)98(61-36-15-5-16-37-61)79-50-26-46-75(94)86(79)91)92-67-41-20-23-44-73(67)95(58-30-9-2-10-31-58)76-47-25-49-78(87(76)92)97(83)60-34-13-4-14-35-60/h1-56H.

What are the key properties of 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene?

12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene has a molecular weight of 1267.92 g/mol, XLogP of 17.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18,24,30,51,57-hexakis-phenyl-1,12,18,24,30,51,57-heptaza-5,37,44-triboraheptadecacyclo[38.20.1.15,13.125,29.144,52.02,21.04,19.06,11.022,61.023,38.031,36.041,60.043,58.045,50.017,64.037,63.056,62]tetrahexaconta-2(21),3,6,8,10,13(64),14,16,19,22,25,27,29(63),31,33,35,38,40(61),41(60),42,45,47,49,52(62),53,55,58-heptacosaene is sourced from PubChem (CID 167378161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).