17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene

C54H49BN2OS — CID 174128384

About 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene

17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene (PubChem CID 174128384) has the molecular formula C54H49BN2OS and a molecular weight of 784.88 g/mol. Its IUPAC name is 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene
• PubChem CID: 174128384
• Molecular Formula: C54H49BN2OS
• Molecular Weight: 784.88 g/mol
• Exact Mass: 784.37
• IUPAC Name: 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc5c(sc6ccccc65)c(c43)-c3ccc4c(oc5ccccc54)c32)cc1
• InChI: InChI=1S/C54H49BN2OS/c1-52(2,3)32-18-23-35(24-19-32)56-43-29-22-34(54(7,8)9)30-42(43)55-48-44(56)31-41-38-15-11-13-17-46(38)59-51(41)47(48)40-28-27-39-37-14-10-12-16-45(37)58-50(39)49(40)57(55)36-25-20-33(21-26-36)53(4,5)6/h10-31H,1-9H3
• InChIKey: GHASDPCGFYBAPW-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.88
LogP ≤ 5	14.55
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-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene?

The IUPAC name of 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene (CID 174128384) is 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene.

What is the SMILES notation for 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene?

The canonical SMILES for 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc5c(sc6ccccc65)c(c43)-c3ccc4c(oc5ccccc54)c32)cc1.

What is the InChIKey of 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene?

The InChIKey is GHASDPCGFYBAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49BN2OS/c1-52(2,3)32-18-23-35(24-19-32)56-43-29-22-34(54(7,8)9)30-42(43)55-48-44(56)31-41-38-15-11-13-17-46(38)59-51(41)47(48)40-28-27-39-37-14-10-12-16-45(37)58-50(39)49(40)57(55)36-25-20-33(21-26-36)53(4,5)6/h10-31H,1-9H3.

What are the key properties of 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene?

17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene has a molecular weight of 784.88 g/mol, XLogP of 14.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-24-oxa-3-thia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,31.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23(31),25,27,29,32-pentadecaene is sourced from PubChem (CID 174128384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).