25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene

C44H25BN2S — CID 177096869

About 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene

25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene (PubChem CID 177096869) has the molecular formula C44H25BN2S and a molecular weight of 624.58 g/mol. Its IUPAC name is 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene.

Molecular Properties

• Compound Name: 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene
• PubChem CID: 177096869
• Molecular Formula: C44H25BN2S
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.18
• IUPAC Name: 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene
• SMILES: c1ccc2c(N3c4csc5c4B(c4ccc6ccccc6c43)n3c4ccc6ccccc6c4c4c6ccccc6cc-5c43)cccc2c1
• InChI: InChI=1S/C44H25BN2S/c1-5-15-30-26(10-1)14-9-19-36(30)46-38-25-48-44-34-24-29-13-4-7-17-32(29)40-39-31-16-6-2-11-27(31)21-23-37(39)47(43(34)40)45(41(38)44)35-22-20-28-12-3-8-18-33(28)42(35)46/h1-25H
• InChIKey: MIBYQRKDXAKGKB-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	10.89
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 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene?

The IUPAC name of 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene (CID 177096869) is 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene.

What is the SMILES notation for 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene?

The canonical SMILES for 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene is c1ccc2c(N3c4csc5c4B(c4ccc6ccccc6c43)n3c4ccc6ccccc6c4c4c6ccccc6cc-5c43)cccc2c1.

What is the InChIKey of 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene?

The InChIKey is MIBYQRKDXAKGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25BN2S/c1-5-15-30-26(10-1)14-9-19-36(30)46-38-25-48-44-34-24-29-13-4-7-17-32(29)40-39-31-16-6-2-11-27(31)21-23-37(39)47(43(34)40)45(41(38)44)35-22-20-28-12-3-8-18-33(28)42(35)46/h1-25H.

What are the key properties of 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene?

25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene has a molecular weight of 624.58 g/mol, XLogP of 10.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene is sourced from PubChem (CID 177096869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).