27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene

C61H67BN2S — CID 174124783

About 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene

27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene (PubChem CID 174124783) has the molecular formula C61H67BN2S and a molecular weight of 871.10 g/mol. Its IUPAC name is 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene.

Molecular Properties

• Compound Name: 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene
• PubChem CID: 174124783
• Molecular Formula: C61H67BN2S
• Molecular Weight: 871.10 g/mol
• Exact Mass: 870.51
• IUPAC Name: 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3N1c3c-2cc(C(C)(C)C)cc3C2(C)CCCCC12C)sc1cc2c(cc14)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C61H67BN2S/c1-36-27-43-44-30-39(57(5,6)7)31-47-55(44)64(61(13)24-18-17-23-60(47,61)12)62-48-35-53-42(41-32-45-46(34-52(41)65-53)59(10,11)26-25-58(45,8)9)33-50(48)63(51(28-36)54(43)62)49-22-21-38(56(2,3)4)29-40(49)37-19-15-14-16-20-37/h14-16,19-22,27-35H,17-18,23-26H2,1-13H3
• InChIKey: QMADOHWPAYASFV-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.10
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene?

The IUPAC name of 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene (CID 174124783) is 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene.

What is the SMILES notation for 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene?

The canonical SMILES for 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3N1c3c-2cc(C(C)(C)C)cc3C2(C)CCCCC12C)sc1cc2c(cc14)C(C)(C)CCC2(C)C.

What is the InChIKey of 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene?

The InChIKey is QMADOHWPAYASFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67BN2S/c1-36-27-43-44-30-39(57(5,6)7)31-47-55(44)64(61(13)24-18-17-23-60(47,61)12)62-48-35-53-42(41-32-45-46(34-52(41)65-53)59(10,11)26-25-58(45,8)9)33-50(48)63(51(28-36)54(43)62)49-22-21-38(56(2,3)4)29-40(49)37-19-15-14-16-20-37/h14-16,19-22,27-35H,17-18,23-26H2,1-13H3.

What are the key properties of 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene?

27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene has a molecular weight of 871.10 g/mol, XLogP of 15.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene is sourced from PubChem (CID 174124783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).