12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene

C51H30BN3S2 — CID 176814162

About 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene

12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene (PubChem CID 176814162) has the molecular formula C51H30BN3S2 and a molecular weight of 759.77 g/mol. Its IUPAC name is 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene.

Molecular Properties

• Compound Name: 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene
• PubChem CID: 176814162
• Molecular Formula: C51H30BN3S2
• Molecular Weight: 759.77 g/mol
• Exact Mass: 759.20
• IUPAC Name: 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1sc3ccc(-c4ccccc4)cc3c1N2c1cccc2sc3ccccc3c12
• InChI: InChI=1S/C51H30BN3S2/c1-29-26-41-47-42(27-29)55-39-20-9-16-33-32-14-5-7-18-37(32)53(48(33)39)40-21-10-17-36(50(40)55)52(47)51-49(35-28-31(24-25-44(35)57-51)30-12-3-2-4-13-30)54(41)38-19-11-23-45-46(38)34-15-6-8-22-43(34)56-45/h2-28H,1H3
• InChIKey: OBAZKULTHQPSFA-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.77
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene?

The IUPAC name of 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene (CID 176814162) is 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene.

What is the SMILES notation for 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene?

The canonical SMILES for 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene is Cc1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1sc3ccc(-c4ccccc4)cc3c1N2c1cccc2sc3ccccc3c12.

What is the InChIKey of 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene?

The InChIKey is OBAZKULTHQPSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30BN3S2/c1-29-26-41-47-42(27-29)55-39-20-9-16-33-32-14-5-7-18-37(32)53(48(33)39)40-21-10-17-36(50(40)55)52(47)51-49(35-28-31(24-25-44(35)57-51)30-12-3-2-4-13-30)54(41)38-19-11-23-45-46(38)34-15-6-8-22-43(34)56-45/h2-28H,1H3.

What are the key properties of 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene?

12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene has a molecular weight of 759.77 g/mol, XLogP of 12.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-dibenzothiophen-1-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene is sourced from PubChem (CID 176814162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).