14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

C68H87BN2S — CID 174044752

About 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (PubChem CID 174044752) has the molecular formula C68H87BN2S and a molecular weight of 975.34 g/mol. Its IUPAC name is 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 174044752
• Molecular Formula: C68H87BN2S
• Molecular Weight: 975.34 g/mol
• Exact Mass: 974.67
• IUPAC Name: 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• SMILES: CCc1cc2sc3c(c2cc1C1(C)CCCC1)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(C(C)(C)C)cc2c1B3c1cc3c(cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C68H87BN2S/c1-20-41-31-57-47(38-49(41)68(19)25-21-22-26-68)59-60(72-57)69-53-39-51-52(67(17,18)30-29-66(51,15)16)40-54(53)70(46-33-42(61(2,3)4)32-43(34-46)62(5,6)7)55-35-44(63(8,9)10)36-56(58(55)69)71(59)45-23-24-48-50(37-45)65(13,14)28-27-64(48,11)12/h23-24,31-40H,20-22,25-30H2,1-19H3
• InChIKey: SZSIRQYTVOIJSA-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.34
LogP ≤ 5	17.97
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 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (CID 174044752) is 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is CCc1cc2sc3c(c2cc1C1(C)CCCC1)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(C(C)(C)C)cc2c1B3c1cc3c(cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)CCC3(C)C.

What is the InChIKey of 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The InChIKey is SZSIRQYTVOIJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H87BN2S/c1-20-41-31-57-47(38-49(41)68(19)25-21-22-26-68)59-60(72-57)69-53-39-51-52(67(17,18)30-29-66(51,15)16)40-54(53)70(46-33-42(61(2,3)4)32-43(34-46)62(5,6)7)55-35-44(63(8,9)10)36-56(58(55)69)71(59)45-23-24-48-50(37-45)65(13,14)28-27-64(48,11)12/h23-24,31-40H,20-22,25-30H2,1-19H3.

What are the key properties of 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene has a molecular weight of 975.34 g/mol, XLogP of 17.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-17-(3,5-ditert-butylphenyl)-6-ethyl-21,21,24,24-tetramethyl-7-(1-methylcyclopentyl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 174044752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).