6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene

C59H63BN2S — CID 163435654

About 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene

6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene (PubChem CID 163435654) has the molecular formula C59H63BN2S and a molecular weight of 843.05 g/mol. Its IUPAC name is 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene.

Molecular Properties

• Compound Name: 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene
• PubChem CID: 163435654
• Molecular Formula: C59H63BN2S
• Molecular Weight: 843.05 g/mol
• Exact Mass: 842.48
• IUPAC Name: 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1sc3cc(C(C)(C)C)ccc3c1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C59H63BN2S/c1-36-29-47-50-48(30-36)62-53-45(58(11)27-19-20-28-59(58,62)12)33-41(57(8,9)10)34-46(53)60(50)54-52(42-26-25-39(55(2,3)4)35-49(42)63-54)61(47)51-43(37-21-15-13-16-22-37)31-40(56(5,6)7)32-44(51)38-23-17-14-18-24-38/h13-18,21-26,29-35H,19-20,27-28H2,1-12H3
• InChIKey: AUGOPUSZKJDRMW-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.05
LogP ≤ 5	14.79
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 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene?

The IUPAC name of 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene (CID 163435654) is 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene.

What is the SMILES notation for 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene?

The canonical SMILES for 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1sc3cc(C(C)(C)C)ccc3c1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene?

The InChIKey is AUGOPUSZKJDRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63BN2S/c1-36-29-47-50-48(30-36)62-53-45(58(11)27-19-20-28-59(58,62)12)33-41(57(8,9)10)34-46(53)60(50)54-52(42-26-25-39(55(2,3)4)35-49(42)63-54)61(47)51-43(37-21-15-13-16-22-37)31-40(56(5,6)7)32-44(51)38-23-17-14-18-24-38/h13-18,21-26,29-35H,19-20,27-28H2,1-12H3.

What are the key properties of 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene?

6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene has a molecular weight of 843.05 g/mol, XLogP of 14.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,26-ditert-butyl-11-(4-tert-butyl-2,6-diphenylphenyl)-14,18,23-trimethyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaene is sourced from PubChem (CID 163435654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).