37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene

C58H45BN2O2S — CID 174140215

About 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene

37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene (PubChem CID 174140215) has the molecular formula C58H45BN2O2S and a molecular weight of 844.89 g/mol. Its IUPAC name is 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene.

Molecular Properties

• Compound Name: 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene
• PubChem CID: 174140215
• Molecular Formula: C58H45BN2O2S
• Molecular Weight: 844.89 g/mol
• Exact Mass: 844.33
• IUPAC Name: 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene
• SMILES: CCCCc1ccc(N2B3c4oc5ccccc5c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc5c(sc6ccccc65)c(c43)-c3ccc4oc5ccccc5c4c32)cc1
• InChI: InChI=1S/C58H45BN2O2S/c1-3-5-16-36-26-29-39(30-27-36)61-55-43(31-33-50-52(55)41-21-10-13-23-48(41)62-50)53-54-47(35-45-40-20-12-15-25-51(40)64-57(45)53)60(56-42-22-11-14-24-49(42)63-58(56)59(54)61)46-32-28-37(17-6-4-2)34-44(46)38-18-8-7-9-19-38/h7-15,18-35H,3-6,16-17H2,1-2H3
• InChIKey: OMJMVHVIBFJONS-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.89
LogP ≤ 5	15.76
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 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene?

The IUPAC name of 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene (CID 174140215) is 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene.

What is the SMILES notation for 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene?

The canonical SMILES for 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene is CCCCc1ccc(N2B3c4oc5ccccc5c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc5c(sc6ccccc65)c(c43)-c3ccc4oc5ccccc5c4c32)cc1.

What is the InChIKey of 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene?

The InChIKey is OMJMVHVIBFJONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45BN2O2S/c1-3-5-16-36-26-29-39(30-27-36)61-55-43(31-33-50-52(55)41-21-10-13-23-48(41)62-50)53-54-47(35-45-40-20-12-15-25-51(40)64-57(45)53)60(56-42-22-11-14-24-49(42)63-58(56)59(54)61)46-32-28-37(17-6-4-2)34-44(46)38-18-8-7-9-19-38/h7-15,18-35H,3-6,16-17H2,1-2H3.

What are the key properties of 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene?

37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene has a molecular weight of 844.89 g/mol, XLogP of 15.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene is sourced from PubChem (CID 174140215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).