14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine

C66H40B2N4S2 — CID 157456802

About 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine

14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine (PubChem CID 157456802) has the molecular formula C66H40B2N4S2 and a molecular weight of 974.83 g/mol. Its IUPAC name is 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine.

Molecular Properties

• Compound Name: 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine
• PubChem CID: 157456802
• Molecular Formula: C66H40B2N4S2
• Molecular Weight: 974.83 g/mol
• Exact Mass: 974.29
• IUPAC Name: 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2cccc4c2B3c2cccc3c5cc6c7cccc8c7n(c6cc5n-4c23)-c2cccc3c2B8c2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1
• InChI: InChI=1S/C66H40B2N4S2/c1-5-17-41(18-6-1)69(42-19-7-2-8-20-42)45-33-35-51-61(37-45)73-59-31-15-29-55-63(59)67(51)53-27-13-25-47-49-39-50-48-26-14-28-54-66(48)72(58(50)40-57(49)71(55)65(47)53)56-30-16-32-60-64(56)68(54)52-36-34-46(38-62(52)74-60)70(43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-40H
• InChIKey: YKBKJJHZDVGCMV-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 16.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.83
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine?

The IUPAC name of 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine (CID 157456802) is 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine.

What is the SMILES notation for 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine?

The canonical SMILES for 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2cccc4c2B3c2cccc3c5cc6c7cccc8c7n(c6cc5n-4c23)-c2cccc3c2B8c2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1.

What is the InChIKey of 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine?

The InChIKey is YKBKJJHZDVGCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40B2N4S2/c1-5-17-41(18-6-1)69(42-19-7-2-8-20-42)45-33-35-51-61(37-45)73-59-31-15-29-55-63(59)67(51)53-27-13-25-47-49-39-50-48-26-14-28-54-66(48)72(58(50)40-57(49)71(55)65(47)53)56-30-16-32-60-64(56)68(54)52-36-34-46(38-62(52)74-60)70(43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-40H.

What are the key properties of 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine?

14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine has a molecular weight of 974.83 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine is sourced from PubChem (CID 157456802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).