17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene

C59H55BN2S2 — CID 168794752

About 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene

17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene (PubChem CID 168794752) has the molecular formula C59H55BN2S2 and a molecular weight of 867.05 g/mol. Its IUPAC name is 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene
• PubChem CID: 168794752
• Molecular Formula: C59H55BN2S2
• Molecular Weight: 867.05 g/mol
• Exact Mass: 866.39
• IUPAC Name: 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c2cc2sc3ccccc3c42)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C59H55BN2S2/c1-56(2,3)34-20-25-37(26-21-34)61-46-29-24-36(58(7,8)9)30-45(46)60-52-47(61)33-50-51(40-17-13-15-19-48(40)63-50)54(52)62(38-27-22-35(23-28-38)57(4,5)6)53-42-31-41-39-16-12-14-18-43(39)59(10,11)44(41)32-49(42)64-55(53)60/h12-33H,1-11H3
• InChIKey: WZLMXFSHPHGEDX-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.05
LogP ≤ 5	15.55
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-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene?

The IUPAC name of 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene (CID 168794752) is 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene.

What is the SMILES notation for 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene?

The canonical SMILES for 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c2cc2sc3ccccc3c42)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene?

The InChIKey is WZLMXFSHPHGEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55BN2S2/c1-56(2,3)34-20-25-37(26-21-34)61-46-29-24-36(58(7,8)9)30-45(46)60-52-47(61)33-50-51(40-17-13-15-19-48(40)63-50)54(52)62(38-27-22-35(23-28-38)57(4,5)6)53-42-31-41-39-16-12-14-18-43(39)59(10,11)44(41)32-49(42)64-55(53)60/h12-33H,1-11H3.

What are the key properties of 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene?

17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene has a molecular weight of 867.05 g/mol, XLogP of 15.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-13,37-bis(4-tert-butylphenyl)-26,26-dimethyl-9,22-dithia-13,37-diaza-20-boradecacyclo[18.17.1.02,10.03,8.012,38.014,19.021,36.023,35.025,33.027,32]octatriaconta-1(38),2(10),3,5,7,11,14(19),15,17,21(36),23,25(33),27,29,31,34-hexadecaene is sourced from PubChem (CID 168794752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).