27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene

C71H65BN2S — CID 174130778

About 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene

27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene (PubChem CID 174130778) has the molecular formula C71H65BN2S and a molecular weight of 989.19 g/mol. Its IUPAC name is 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene.

Molecular Properties

• Compound Name: 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene
• PubChem CID: 174130778
• Molecular Formula: C71H65BN2S
• Molecular Weight: 989.19 g/mol
• Exact Mass: 988.50
• IUPAC Name: 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4c(sc5cc6ccccc6cc54)c1B3n1c3ccc(C45CC6CC(CC(C6)C4)C5)cc3c3cc(C45CC6CC(CC(C6)C4)C5)cc-2c31
• InChI: InChI=1S/C71H65BN2S/c1-40-20-57-59-33-52(71-37-44-25-45(38-71)27-46(26-44)39-71)32-58-55-31-51(70-34-41-22-42(35-70)24-43(23-41)36-70)15-18-61(55)74(67(58)59)72-65(57)63(21-40)73(60-17-14-50(69(2,3)4)30-54(60)47-10-6-5-7-11-47)62-19-16-53-56-28-48-12-8-9-13-49(48)29-64(56)75-68(53)66(62)72/h5-21,28-33,41-46H,22-27,34-39H2,1-4H3
• InChIKey: RIVFPFDUBNCVHY-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.19
LogP ≤ 5	17.94
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 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene?

The IUPAC name of 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene (CID 174130778) is 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene.

What is the SMILES notation for 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene?

The canonical SMILES for 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4c(sc5cc6ccccc6cc54)c1B3n1c3ccc(C45CC6CC(CC(C6)C4)C5)cc3c3cc(C45CC6CC(CC(C6)C4)C5)cc-2c31.

What is the InChIKey of 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene?

The InChIKey is RIVFPFDUBNCVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H65BN2S/c1-40-20-57-59-33-52(71-37-44-25-45(38-71)27-46(26-44)39-71)32-58-55-31-51(70-34-41-22-42(35-70)24-43(23-41)36-70)15-18-61(55)74(67(58)59)72-65(57)63(21-40)73(60-17-14-50(69(2,3)4)30-54(60)47-10-6-5-7-11-47)62-19-16-53-56-28-48-12-8-9-13-49(48)29-64(56)75-68(53)66(62)72/h5-21,28-33,41-46H,22-27,34-39H2,1-4H3.

What are the key properties of 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene?

27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene has a molecular weight of 989.19 g/mol, XLogP of 17.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene is sourced from PubChem (CID 174130778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).