16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene

C41H27BN2S2 — CID 174015168

About 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene

16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene (PubChem CID 174015168) has the molecular formula C41H27BN2S2 and a molecular weight of 622.63 g/mol. Its IUPAC name is 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene.

Molecular Properties

• Compound Name: 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
• PubChem CID: 174015168
• Molecular Formula: C41H27BN2S2
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.17
• IUPAC Name: 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene
• SMILES: Cc1ccccc1N1B2c3ccccc3N(c3ccccc3)c3cc4ccccc4c(c32)-c2cc3c(cc21)Sc1ccccc1S3
• InChI: InChI=1S/C41H27BN2S2/c1-26-13-5-9-19-32(26)44-34-25-39-38(45-36-21-11-12-22-37(36)46-39)24-30(34)40-29-17-7-6-14-27(29)23-35-41(40)42(44)31-18-8-10-20-33(31)43(35)28-15-3-2-4-16-28/h2-25H,1H3
• InChIKey: GZNQQQLFFGTXLP-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	10.47
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 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?

The IUPAC name of 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene (CID 174015168) is 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene.

What is the SMILES notation for 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?

The canonical SMILES for 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene is Cc1ccccc1N1B2c3ccccc3N(c3ccccc3)c3cc4ccccc4c(c32)-c2cc3c(cc21)Sc1ccccc1S3.

What is the InChIKey of 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?

The InChIKey is GZNQQQLFFGTXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27BN2S2/c1-26-13-5-9-19-32(26)44-34-25-39-38(45-36-21-11-12-22-37(36)46-39)24-30(34)40-29-17-7-6-14-27(29)23-35-41(40)42(44)31-18-8-10-20-33(31)43(35)28-15-3-2-4-16-28/h2-25H,1H3.

What are the key properties of 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene?

16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene has a molecular weight of 622.63 g/mol, XLogP of 10.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2-methylphenyl)-24-phenyl-5,12-dithia-16,24-diaza-17-boraoctacyclo[15.15.1.02,15.04,13.06,11.018,23.025,33.027,32]tritriaconta-1(33),2,4(13),6,8,10,14,18,20,22,25,27,29,31-tetradecaene is sourced from PubChem (CID 174015168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).