11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene

C43H29BN2S2 — CID 171740622

About 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene

11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene (PubChem CID 171740622) has the molecular formula C43H29BN2S2 and a molecular weight of 648.67 g/mol. Its IUPAC name is 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene.

Molecular Properties

• Compound Name: 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene
• PubChem CID: 171740622
• Molecular Formula: C43H29BN2S2
• Molecular Weight: 648.67 g/mol
• Exact Mass: 648.19
• IUPAC Name: 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene
• SMILES: c1ccc(N2c3cccc4c3B(c3c2sc2ccccc32)c2c(sc3ccccc23)N4c2ccc(-c3cccc4c3CCC4)cc2)cc1
• InChI: InChI=1S/C43H29BN2S2/c1-2-13-29(14-3-1)45-35-19-10-20-36-41(35)44(39-33-15-4-6-21-37(33)47-42(39)45)40-34-16-5-7-22-38(34)48-43(40)46(36)30-25-23-28(24-26-30)32-18-9-12-27-11-8-17-31(27)32/h1-7,9-10,12-16,18-26H,8,11,17H2
• InChIKey: QZNNEKVJADXRBR-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.67
LogP ≤ 5	10.35
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 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene?

The IUPAC name of 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene (CID 171740622) is 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene.

What is the SMILES notation for 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene?

The canonical SMILES for 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene is c1ccc(N2c3cccc4c3B(c3c2sc2ccccc32)c2c(sc3ccccc23)N4c2ccc(-c3cccc4c3CCC4)cc2)cc1.

What is the InChIKey of 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene?

The InChIKey is QZNNEKVJADXRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BN2S2/c1-2-13-29(14-3-1)45-35-19-10-20-36-41(35)44(39-33-15-4-6-21-37(33)47-42(39)45)40-34-16-5-7-22-38(34)48-43(40)46(36)30-25-23-28(24-26-30)32-18-9-12-27-11-8-17-31(27)32/h1-7,9-10,12-16,18-26H,8,11,17H2.

What are the key properties of 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene?

11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene has a molecular weight of 648.67 g/mol, XLogP of 10.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene is sourced from PubChem (CID 171740622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).