38-(4-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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

C63H51BN2O — CID 174129693

About 38-(4-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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 174129693) has the molecular formula C63H51BN2O and a molecular weight of 862.93 g/mol. Its IUPAC name is 38-(4-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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: 174129693
• Molecular Formula: C63H51BN2O
• Molecular Weight: 862.93 g/mol
• Exact Mass: 862.41
• IUPAC Name: 38-(4-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4c1cc1c(oc5ccccc51)c4-c1cc4ccccc4cc1N2c1ccc2c(c1)-c1ccccc1C2(C)C)-c1ccccc1C3(C)C
• InChI: InChI=1S/C63H51BN2O/c1-36-29-39(61(2,3)4)25-28-53(36)65-55-35-51-45(42-20-12-15-23-49(42)63(51,7)8)33-52(55)64-59-56(65)34-46-43-21-13-16-24-57(43)67-60(46)58(59)47-30-37-17-9-10-18-38(37)31-54(47)66(64)40-26-27-50-44(32-40)41-19-11-14-22-48(41)62(50,5)6/h9-35H,1-8H3
• InChIKey: GGUVLLXFDJOTOX-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.93
LogP ≤ 5	15.67
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 38-(4-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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 174129693) is 38-(4-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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 Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4c1cc1c(oc5ccccc51)c4-c1cc4ccccc4cc1N2c1ccc2c(c1)-c1ccccc1C2(C)C)-c1ccccc1C3(C)C.

What is the InChIKey of 38-(4-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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 GGUVLLXFDJOTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51BN2O/c1-36-29-39(61(2,3)4)25-28-53(36)65-55-35-51-45(42-20-12-15-23-49(42)63(51,7)8)33-52(55)64-59-56(65)34-46-43-21-13-16-24-57(43)67-60(46)58(59)47-30-37-17-9-10-18-38(37)31-54(47)66(64)40-26-27-50-44(32-40)41-19-11-14-22-48(41)62(50,5)6/h9-35H,1-8H3.

What are the key properties of 38-(4-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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 862.93 g/mol, XLogP of 15.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 38-(4-tert-butyl-2-methylphenyl)-23-(9,9-dimethylfluoren-3-yl)-34,34-dimethyl-10-oxa-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 174129693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).