13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene

C56H55BN2S — CID 164708823

About 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene

13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene (PubChem CID 164708823) has the molecular formula C56H55BN2S and a molecular weight of 798.95 g/mol. Its IUPAC name is 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene.

Molecular Properties

• Compound Name: 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene
• PubChem CID: 164708823
• Molecular Formula: C56H55BN2S
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.42
• IUPAC Name: 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3C1=C(N2c2ccc(C(C)(C)C)cc2)C(C)(c2ccccc2)C(C)(c2ccccc2)S1)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C56H55BN2S/c1-34-30-44-47-45(31-34)59-48-41(46-49(59)40-24-18-19-25-42(40)54(46,8)9)32-38(53(5,6)7)33-43(48)57(47)51-50(58(44)39-28-26-35(27-29-39)52(2,3)4)55(10,36-20-14-12-15-21-36)56(11,60-51)37-22-16-13-17-23-37/h12-33H,1-11H3
• InChIKey: BHHOYUIPTKZTSE-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	13.29
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 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene?

The IUPAC name of 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene (CID 164708823) is 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene.

What is the SMILES notation for 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene?

The canonical SMILES for 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene is Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3C1=C(N2c2ccc(C(C)(C)C)cc2)C(C)(c2ccccc2)C(C)(c2ccccc2)S1)C(C)(C)c1ccccc1-4.

What is the InChIKey of 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene?

The InChIKey is BHHOYUIPTKZTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55BN2S/c1-34-30-44-47-45(31-34)59-48-41(46-49(59)40-24-18-19-25-42(40)54(46,8)9)32-38(53(5,6)7)33-43(48)57(47)51-50(58(44)39-28-26-35(27-29-39)52(2,3)4)55(10,36-20-14-12-15-21-36)56(11,60-51)37-22-16-13-17-23-37/h12-33H,1-11H3.

What are the key properties of 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene?

13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene has a molecular weight of 798.95 g/mol, XLogP of 13.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-22-(4-tert-butylphenyl)-9,9,19,20,25-pentamethyl-19,20-diphenyl-18-thia-1,22-diaza-16-boraoctacyclo[13.12.1.116,23.02,10.03,8.011,28.017,21.027,29]nonacosa-2(10),3,5,7,11(28),12,14,17(21),23,25,27(29)-undecaene is sourced from PubChem (CID 164708823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).