17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene

C54H49BN2S2 — CID 174128515

About 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene

17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene (PubChem CID 174128515) has the molecular formula C54H49BN2S2 and a molecular weight of 800.95 g/mol. Its IUPAC name is 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene
• PubChem CID: 174128515
• Molecular Formula: C54H49BN2S2
• Molecular Weight: 800.95 g/mol
• Exact Mass: 800.34
• IUPAC Name: 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc5c(sc6ccccc65)c(c43)-c3cc4sc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C54H49BN2S2/c1-52(2,3)32-18-23-35(24-19-32)56-43-27-22-34(54(7,8)9)28-42(43)55-50-45(56)30-40-38-15-11-13-17-47(38)59-51(40)49(50)41-31-48-39(37-14-10-12-16-46(37)58-48)29-44(41)57(55)36-25-20-33(21-26-36)53(4,5)6/h10-31H,1-9H3
• InChIKey: HPGIUYWDPJPNKJ-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.95
LogP ≤ 5	15.02
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)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene?

The IUPAC name of 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene (CID 174128515) is 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene.

What is the SMILES notation for 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene?

The canonical SMILES for 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc5c(sc6ccccc65)c(c43)-c3cc4sc5ccccc5c4cc32)cc1.

What is the InChIKey of 17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene?

The InChIKey is HPGIUYWDPJPNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49BN2S2/c1-52(2,3)32-18-23-35(24-19-32)56-43-27-22-34(54(7,8)9)28-42(43)55-50-45(56)30-40-38-15-11-13-17-47(38)59-51(40)49(50)41-31-48-39(37-14-10-12-16-46(37)58-48)29-44(41)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)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene?

17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene has a molecular weight of 800.95 g/mol, XLogP of 15.02, 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)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene is sourced from PubChem (CID 174128515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).