21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene

C72H51BN2O2S — CID 169030499

About 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene

21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene (PubChem CID 169030499) has the molecular formula C72H51BN2O2S and a molecular weight of 1023.12 g/mol. Its IUPAC name is 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene.

Molecular Properties

• Compound Name: 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
• PubChem CID: 169030499
• Molecular Formula: C72H51BN2O2S
• Molecular Weight: 1023.12 g/mol
• Exact Mass: 1022.40
• IUPAC Name: 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(-c3ccccc3)ccc1n2-c1cc2c3c(c1)N(c1c(-c4c(C)cc(C)cc4C)cccc1-c1c(C)cc(C)cc1C)c1cc4oc5ccccc5c4cc1B3c1cc3c(cc1S2)oc1ccccc13
• InChI: InChI=1S/C72H51BN2O2S/c1-40-29-42(3)69(43(4)30-40)52-22-16-23-53(70-44(5)31-41(2)32-45(70)6)72(52)75-61-38-65-55(50-20-11-14-25-63(50)76-65)36-57(61)73-58-37-56-51-21-12-15-26-64(51)77-66(56)39-67(58)78-68-35-48(34-62(75)71(68)73)74-59-24-13-10-19-49(59)54-33-47(27-28-60(54)74)46-17-8-7-9-18-46/h7-39H,1-6H3/i10D,13D,19D,24D
• InChIKey: SMBJCAPORZHONJ-KEKYLRHYSA-N
• XLogP: 18.20
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.12
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene?

The IUPAC name of 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene (CID 169030499) is 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene.

What is the SMILES notation for 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene?

The canonical SMILES for 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(-c3ccccc3)ccc1n2-c1cc2c3c(c1)N(c1c(-c4c(C)cc(C)cc4C)cccc1-c1c(C)cc(C)cc1C)c1cc4oc5ccccc5c4cc1B3c1cc3c(cc1S2)oc1ccccc13.

What is the InChIKey of 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene?

The InChIKey is SMBJCAPORZHONJ-KEKYLRHYSA-N. The full InChI is InChI=1S/C72H51BN2O2S/c1-40-29-42(3)69(43(4)30-40)52-22-16-23-53(70-44(5)31-41(2)32-45(70)6)72(52)75-61-38-65-55(50-20-11-14-25-63(50)76-65)36-57(61)73-58-37-56-51-21-12-15-26-64(51)77-66(56)39-67(58)78-68-35-48(34-62(75)71(68)73)74-59-24-13-10-19-49(59)54-33-47(27-28-60(54)74)46-17-8-7-9-18-46/h7-39H,1-6H3/i10D,13D,19D,24D.

What are the key properties of 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene?

21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene has a molecular weight of 1023.12 g/mol, XLogP of 18.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-18-(1,2,3,4-tetradeuterio-6-phenylcarbazol-9-yl)-11,25-dioxa-15-thia-21-aza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene is sourced from PubChem (CID 169030499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).