15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene

C42H25BN2S2 — CID 171467454

About 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene

15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene (PubChem CID 171467454) has the molecular formula C42H25BN2S2 and a molecular weight of 632.62 g/mol. Its IUPAC name is 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene.

Molecular Properties

• Compound Name: 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
• PubChem CID: 171467454
• Molecular Formula: C42H25BN2S2
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.16
• IUPAC Name: 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
• SMILES: c1ccc(N2c3cc4c(cc3B3c5cc6sc7ccccc7c6cc5N(c5ccccc5)c5cccc2c53)sc2ccccc24)cc1
• InChI: InChI=1S/C42H25BN2S2/c1-3-12-26(13-4-1)44-34-18-11-19-35-42(34)43(32-24-40-30(22-36(32)44)28-16-7-9-20-38(28)46-40)33-25-41-31(29-17-8-10-21-39(29)47-41)23-37(33)45(35)27-14-5-2-6-15-27/h1-25H
• InChIKey: HNPTZQZIZICMTG-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	10.51
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 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene?

The IUPAC name of 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene (CID 171467454) is 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene.

What is the SMILES notation for 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene?

The canonical SMILES for 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene is c1ccc(N2c3cc4c(cc3B3c5cc6sc7ccccc7c6cc5N(c5ccccc5)c5cccc2c53)sc2ccccc24)cc1.

What is the InChIKey of 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene?

The InChIKey is HNPTZQZIZICMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S2/c1-3-12-26(13-4-1)44-34-18-11-19-35-42(34)43(32-24-40-30(22-36(32)44)28-16-7-9-20-38(28)46-40)33-25-41-31(29-17-8-10-21-39(29)47-41)23-37(33)45(35)27-14-5-2-6-15-27/h1-25H.

What are the key properties of 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene?

15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene has a molecular weight of 632.62 g/mol, XLogP of 10.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene is sourced from PubChem (CID 171467454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).