3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C134H113B2N7S — CID 160939508

About 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 160939508) has the molecular formula C134H113B2N7S and a molecular weight of 1875.12 g/mol. Its IUPAC name is 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• PubChem CID: 160939508
• Molecular Formula: C134H113B2N7S
• Molecular Weight: 1875.12 g/mol
• Exact Mass: 1873.90
• IUPAC Name: 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• SMILES: Cc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4ccc5c(c4)N(c4ccccc4)c4ccccc4B5c4c(C(C)C)cc(C(C)C)cc4C(C)C)c2c2c4ccccc4n(-c4ccccc4)c32)cc1.Cc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4ccc5c(c4)Sc4ccccc4B5c4c(C(C)C)cc(C(C)C)cc4C(C)C)c2c2c4ccccc4n(-c4ccccc4)c32)cc1
• InChI: InChI=1S/C70H59BN4.C64H54BN3S/c1-43(2)47-40-55(44(3)4)67(56(41-47)45(5)6)71-57-29-17-21-33-62(57)72(48-22-10-8-11-23-48)63-42-51(38-39-58(63)71)75-61-32-20-16-28-54(61)66-69-64(53-27-15-19-31-60(53)74(69)50-36-34-46(7)35-37-50)68-65(70(66)75)52-26-14-18-30-59(52)73(68)49-24-12-9-13-25-49;1-38(2)42-35-49(39(3)4)61(50(36-42)40(5)6)65-51-24-14-18-28-56(51)69-57-37-45(33-34-52(57)65)68-55-27-17-13-23-48(55)60-63-58(47-22-12-16-26-54(47)67(63)44-31-29-41(7)30-32-44)62-59(64(60)68)46-21-11-15-25-53(46)66(62)43-19-9-8-10-20-43/h8-45H,1-7H3;8-40H,1-7H3
• InChIKey: SUHZBYXVFVYDJH-UHFFFAOYSA-N
• XLogP: 32.59
• TPSA: 32.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1875.12
LogP ≤ 5	32.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The IUPAC name of 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 160939508) is 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

What is the SMILES notation for 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The canonical SMILES for 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is Cc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4ccc5c(c4)N(c4ccccc4)c4ccccc4B5c4c(C(C)C)cc(C(C)C)cc4C(C)C)c2c2c4ccccc4n(-c4ccccc4)c32)cc1.Cc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4ccc5c(c4)Sc4ccccc4B5c4c(C(C)C)cc(C(C)C)cc4C(C)C)c2c2c4ccccc4n(-c4ccccc4)c32)cc1.

What is the InChIKey of 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The InChIKey is SUHZBYXVFVYDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59BN4.C64H54BN3S/c1-43(2)47-40-55(44(3)4)67(56(41-47)45(5)6)71-57-29-17-21-33-62(57)72(48-22-10-8-11-23-48)63-42-51(38-39-58(63)71)75-61-32-20-16-28-54(61)66-69-64(53-27-15-19-31-60(53)74(69)50-36-34-46(7)35-37-50)68-65(70(66)75)52-26-14-18-30-59(52)73(68)49-24-12-9-13-25-49;1-38(2)42-35-49(39(3)4)61(50(36-42)40(5)6)65-51-24-14-18-28-56(51)69-57-37-45(33-34-52(57)65)68-55-27-17-13-23-48(55)60-63-58(47-22-12-16-26-54(47)67(63)44-31-29-41(7)30-32-44)62-59(64(60)68)46-21-11-15-25-53(46)66(62)43-19-9-8-10-20-43/h8-45H,1-7H3;8-40H,1-7H3.

What are the key properties of 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 1875.12 g/mol, XLogP of 32.59, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 160939508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).