39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene

C42H25BN2S — CID 140835072

About 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene

39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene (PubChem CID 140835072) has the molecular formula C42H25BN2S and a molecular weight of 600.56 g/mol. Its IUPAC name is 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
• PubChem CID: 140835072
• Molecular Formula: C42H25BN2S
• Molecular Weight: 600.56 g/mol
• Exact Mass: 600.18
• IUPAC Name: 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
• SMILES: c1ccc(-n2c3cc4c(cc3c3ccc5c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-5)sc2ccccc24)cc1
• InChI: InChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-38-24-34-30-17-7-11-21-39(30)46-40(34)25-33(38)32-23-22-31-29-16-6-10-20-37(29)45-36-19-9-5-15-28(36)27-14-4-8-18-35(27)43(45)41(31)42(32)44/h1-25H
• InChIKey: OVBKSAKKEHWIKA-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	10.06
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 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?

The IUPAC name of 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene (CID 140835072) is 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene.

What is the SMILES notation for 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?

The canonical SMILES for 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene is c1ccc(-n2c3cc4c(cc3c3ccc5c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-5)sc2ccccc24)cc1.

What is the InChIKey of 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?

The InChIKey is OVBKSAKKEHWIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S/c1-2-12-26(13-3-1)44-38-24-34-30-17-7-11-21-39(30)46-40(34)25-33(38)32-23-22-31-29-16-6-10-20-37(29)45-36-19-9-5-15-28(36)27-14-4-8-18-35(27)43(45)41(31)42(32)44/h1-25H.

What are the key properties of 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?

39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene has a molecular weight of 600.56 g/mol, XLogP of 10.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene is sourced from PubChem (CID 140835072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).