13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene

C82H55B2N3OS2 — CID 176825346

About 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene

13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene (PubChem CID 176825346) has the molecular formula C82H55B2N3OS2 and a molecular weight of 1202.23 g/mol. Its IUPAC name is 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene.

Molecular Properties

• Compound Name: 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene
• PubChem CID: 176825346
• Molecular Formula: C82H55B2N3OS2
• Molecular Weight: 1202.23 g/mol
• Exact Mass: 1201.51
• IUPAC Name: 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene
• SMILES: [2H]c1c([2H])c2c3c(c1[2H])Sc1c([2H])c4c(c5c1B3c1c(c([2H])c([2H])c([2H])c1S5)O2)B1c2c(cc(C(C)(C)C)cc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c21
• InChI: InChI=1S/C82H55B2N3OS2/c1-82(2,3)54-46-66-74-67(47-54)87(80-58(52-28-12-6-13-29-52)36-21-37-59(80)53-30-14-7-15-31-53)68-49-73-78-81(90-72-43-23-41-70-77(72)84(78)76-69(88-70)40-22-42-71(76)89-73)75(68)83(74)62-45-44-55(85-63-38-18-16-32-60(63)61-33-17-19-39-64(61)85)48-65(62)86(66)79-56(50-24-8-4-9-25-50)34-20-35-57(79)51-26-10-5-11-27-51/h4-49H,1-3H3/i16D,17D,18D,19D,22D,23D,32D,33D,38D,39D,40D,41D,42D,43D,44D,45D,48D,49D
• InChIKey: HBVRATJFQADSLH-VLBUQUDCSA-N
• XLogP: 18.38
• TPSA: 20.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1202.23
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene?

The IUPAC name of 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene (CID 176825346) is 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene.

What is the SMILES notation for 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene?

The canonical SMILES for 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene is [2H]c1c([2H])c2c3c(c1[2H])Sc1c([2H])c4c(c5c1B3c1c(c([2H])c([2H])c([2H])c1S5)O2)B1c2c(cc(C(C)(C)C)cc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c21.

What is the InChIKey of 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene?

The InChIKey is HBVRATJFQADSLH-VLBUQUDCSA-N. The full InChI is InChI=1S/C82H55B2N3OS2/c1-82(2,3)54-46-66-74-67(47-54)87(80-58(52-28-12-6-13-29-52)36-21-37-59(80)53-30-14-7-15-31-53)68-49-73-78-81(90-72-43-23-41-70-77(72)84(78)76-69(88-70)40-22-42-71(76)89-73)75(68)83(74)62-45-44-55(85-63-38-18-16-32-60(63)61-33-17-19-39-64(61)85)48-65(62)86(66)79-56(50-24-8-4-9-25-50)34-20-35-57(79)51-26-10-5-11-27-51/h4-49H,1-3H3/i16D,17D,18D,19D,22D,23D,32D,33D,38D,39D,40D,41D,42D,43D,44D,45D,48D,49D.

What are the key properties of 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene?

13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene has a molecular weight of 1202.23 g/mol, XLogP of 18.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-5,6,8,18,22,23,24,30,31,32-decadeuterio-10,16-bis(2,6-diphenylphenyl)-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-36-oxa-20,34-dithia-10,16-diaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11(37),12,14,17,19(35),21,23,25,28,30,32-pentadecaene is sourced from PubChem (CID 176825346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).