13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine

C66H40B2N4S2 — CID 160798022

About 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine

13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine (PubChem CID 160798022) has the molecular formula C66H40B2N4S2 and a molecular weight of 974.83 g/mol. Its IUPAC name is 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine.

Molecular Properties

• Compound Name: 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine
• PubChem CID: 160798022
• Molecular Formula: C66H40B2N4S2
• Molecular Weight: 974.83 g/mol
• Exact Mass: 974.29
• IUPAC Name: 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2cccc4c2B3c2cccc3c5c6c7cccc8c7n(c6ccc5n-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)45-33-35-49-59(39-45)73-57-31-15-29-55-63(57)67(49)51-27-13-25-47-61-53(71(55)65(47)51)37-38-54-62(61)48-26-14-28-52-66(48)72(54)56-30-16-32-58-64(56)68(52)50-36-34-46(40-60(50)74-58)70(43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-40H
• InChIKey: XDXXEASHGUUHNL-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 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine?

The IUPAC name of 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine (CID 160798022) is 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine.

What is the SMILES notation for 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine?

The canonical SMILES for 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2cccc4c2B3c2cccc3c5c6c7cccc8c7n(c6ccc5n-4c23)-c2cccc3c2B8c2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1.

What is the InChIKey of 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine?

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

What are the key properties of 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine?

13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-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 13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine is sourced from PubChem (CID 160798022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).