17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene

C51H43BN2OS — CID 174133194

About 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene

17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene (PubChem CID 174133194) has the molecular formula C51H43BN2OS and a molecular weight of 742.80 g/mol. Its IUPAC name is 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene
• PubChem CID: 174133194
• Molecular Formula: C51H43BN2OS
• Molecular Weight: 742.80 g/mol
• Exact Mass: 742.32
• IUPAC Name: 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene
• SMILES: Cc1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc5oc6ccccc6c5c(c43)-c3ccc4sc5ccccc5c4c32)cc1
• InChI: InChI=1S/C51H43BN2OS/c1-30-16-21-34(22-17-30)54-49-37(25-27-44-46(49)36-13-9-11-15-43(36)56-44)47-45-35-12-8-10-14-41(35)55-42(45)29-40-48(47)52(54)38-28-32(51(5,6)7)20-26-39(38)53(40)33-23-18-31(19-24-33)50(2,3)4/h8-29H,1-7H3
• InChIKey: ZOCBNVIMSAXYQI-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.80
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene?

The IUPAC name of 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene (CID 174133194) is 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene?

The canonical SMILES for 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene is Cc1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc5oc6ccccc6c5c(c43)-c3ccc4sc5ccccc5c4c32)cc1.

What is the InChIKey of 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene?

The InChIKey is ZOCBNVIMSAXYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43BN2OS/c1-30-16-21-34(22-17-30)54-49-37(25-27-44-46(49)36-13-9-11-15-43(36)56-44)47-45-35-12-8-10-14-41(35)55-42(45)29-40-48(47)52(54)38-28-32(51(5,6)7)20-26-39(38)53(40)33-23-18-31(19-24-33)50(2,3)4/h8-29H,1-7H3.

What are the key properties of 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene?

17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene has a molecular weight of 742.80 g/mol, XLogP of 13.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-13-(4-tert-butylphenyl)-21-(4-methylphenyl)-9-oxa-30-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.03,8.012,35.014,19.022,34.023,31.024,29]pentatriaconta-1(35),2(10),3,5,7,11,14(19),15,17,22(34),23(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 174133194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).