8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene

C61H58BN3OS — CID 176813652

About 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene

8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene (PubChem CID 176813652) has the molecular formula C61H58BN3OS and a molecular weight of 892.03 g/mol. Its IUPAC name is 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene.

Molecular Properties

• Compound Name: 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene
• PubChem CID: 176813652
• Molecular Formula: C61H58BN3OS
• Molecular Weight: 892.03 g/mol
• Exact Mass: 891.44
• IUPAC Name: 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c54)B3c1oc3ccc(C(C)(C)C)cc3c1N2c1cccc2sc3ccccc3c12
• InChI: InChI=1S/C61H58BN3OS/c1-33-25-45-53-46(26-33)65-47-31-36(60(8,9)10)29-40-39-27-34(58(2,3)4)21-23-43(39)63(54(40)47)48-32-37(61(11,12)13)30-42(56(48)65)62(53)57-55(41-28-35(59(5,6)7)22-24-49(41)66-57)64(45)44-18-16-20-51-52(44)38-17-14-15-19-50(38)67-51/h14-32H,1-13H3
• InChIKey: IKLVOACJYJELFJ-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.03
LogP ≤ 5	15.79
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 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene?

The IUPAC name of 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene (CID 176813652) is 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene.

What is the SMILES notation for 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene?

The canonical SMILES for 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c54)B3c1oc3ccc(C(C)(C)C)cc3c1N2c1cccc2sc3ccccc3c12.

What is the InChIKey of 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene?

The InChIKey is IKLVOACJYJELFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58BN3OS/c1-33-25-45-53-46(26-33)65-47-31-36(60(8,9)10)29-40-39-27-34(58(2,3)4)21-23-43(39)63(54(40)47)48-32-37(61(11,12)13)30-42(56(48)65)62(53)57-55(41-28-35(59(5,6)7)22-24-49(41)66-57)64(45)44-18-16-20-51-52(44)38-17-14-15-19-50(38)67-51/h14-32H,1-13H3.

What are the key properties of 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene?

8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene has a molecular weight of 892.03 g/mol, XLogP of 15.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,21,26,33-tetratert-butyl-12-dibenzothiophen-1-yl-15-methyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31(35),32-hexadecaene is sourced from PubChem (CID 176813652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).