38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene

C60H45BN2OS — CID 174141264

About 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene

38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene (PubChem CID 174141264) has the molecular formula C60H45BN2OS and a molecular weight of 852.91 g/mol. Its IUPAC name is 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene.

Molecular Properties

• Compound Name: 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene
• PubChem CID: 174141264
• Molecular Formula: C60H45BN2OS
• Molecular Weight: 852.91 g/mol
• Exact Mass: 852.33
• IUPAC Name: 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene
• SMILES: CCCCc1ccc(N2c3cc4sc5ccccc5c4cc3B3c4c2cc2c(oc5ccccc52)c4-c2cc4ccccc4cc2N3c2ccc3c(c2)C(C)(C)c2ccccc2-3)c(C)c1
• InChI: InChI=1S/C60H45BN2OS/c1-5-6-15-36-24-27-50(35(2)28-36)62-52-34-56-44(43-20-11-14-23-55(43)65-56)32-49(52)61-58-53(62)33-45-42-19-10-13-22-54(42)64-59(45)57(58)46-29-37-16-7-8-17-38(37)30-51(46)63(61)39-25-26-41-40-18-9-12-21-47(40)60(3,4)48(41)31-39/h7-14,16-34H,5-6,15H2,1-4H3
• InChIKey: MQODONOLJXOHCX-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.91
LogP ≤ 5	15.77
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 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene?

The IUPAC name of 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene (CID 174141264) is 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene.

What is the SMILES notation for 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene?

The canonical SMILES for 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene is CCCCc1ccc(N2c3cc4sc5ccccc5c4cc3B3c4c2cc2c(oc5ccccc52)c4-c2cc4ccccc4cc2N3c2ccc3c(c2)C(C)(C)c2ccccc2-3)c(C)c1.

What is the InChIKey of 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene?

The InChIKey is MQODONOLJXOHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45BN2OS/c1-5-6-15-36-24-27-50(35(2)28-36)62-52-34-56-44(43-20-11-14-23-55(43)65-56)32-49(52)61-58-53(62)33-45-42-19-10-13-22-54(42)64-59(45)57(58)46-29-37-16-7-8-17-38(37)30-51(46)63(61)39-25-26-41-40-18-9-12-21-47(40)60(3,4)48(41)31-39/h7-14,16-34H,5-6,15H2,1-4H3.

What are the key properties of 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene?

38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene has a molecular weight of 852.91 g/mol, XLogP of 15.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 38-(4-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-2-yl)-10-oxa-34-thia-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.027,35.028,33]nonatriaconta-1(39),2,4,6,8,11,13,15,17,19,21,25,27(35),28,30,32,36-heptadecaene is sourced from PubChem (CID 174141264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).