23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene

C48H34BN3S — CID 170535685

About 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene

23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene (PubChem CID 170535685) has the molecular formula C48H34BN3S and a molecular weight of 695.70 g/mol. Its IUPAC name is 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene
• PubChem CID: 170535685
• Molecular Formula: C48H34BN3S
• Molecular Weight: 695.70 g/mol
• Exact Mass: 695.26
• IUPAC Name: 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1c(sc4ccccc14)B3c1c(cc3c4ccccc4n4c5ccccc5c1c34)N2c1ccccc1
• InChI: InChI=1S/C48H34BN3S/c1-48(2,3)29-26-38-43-39(27-29)51(31-18-8-5-9-19-31)46-34-22-12-15-25-41(34)53-47(46)49(43)44-40(50(38)30-16-6-4-7-17-30)28-35-32-20-10-13-23-36(32)52-37-24-14-11-21-33(37)42(44)45(35)52/h4-28H,1-3H3
• InChIKey: VALRLNQMGZZMFW-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 10.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.70
LogP ≤ 5	11.43
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 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene?

The IUPAC name of 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene (CID 170535685) is 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene.

What is the SMILES notation for 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene?

The canonical SMILES for 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1c(sc4ccccc14)B3c1c(cc3c4ccccc4n4c5ccccc5c1c34)N2c1ccccc1.

What is the InChIKey of 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene?

The InChIKey is VALRLNQMGZZMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34BN3S/c1-48(2,3)29-26-38-43-39(27-29)51(31-18-8-5-9-19-31)46-34-22-12-15-25-41(34)53-47(46)49(43)44-40(50(38)30-16-6-4-7-17-30)28-35-32-20-10-13-23-36(32)52-37-24-14-11-21-33(37)42(44)45(35)52/h4-28H,1-3H3.

What are the key properties of 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene?

23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene has a molecular weight of 695.70 g/mol, XLogP of 11.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene is sourced from PubChem (CID 170535685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).