37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene

C43H25BN2S2 — CID 174015310

About 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene

37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene (PubChem CID 174015310) has the molecular formula C43H25BN2S2 and a molecular weight of 644.63 g/mol. Its IUPAC name is 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene.

Molecular Properties

• Compound Name: 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene
• PubChem CID: 174015310
• Molecular Formula: C43H25BN2S2
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.16
• IUPAC Name: 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene
• SMILES: CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1c2c(cc4c1sc1ccccc14)-c1cccc4c5c6ccccc6sc5n(c14)B23
• InChI: InChI=1S/C43H25BN2S2/c1-43(2)30-17-6-3-12-24(30)39-35(43)27-16-10-18-31-38(27)45(39)40-36-28(21-29-22-11-4-7-19-32(22)47-41(29)40)23-14-9-15-26-34-25-13-5-8-20-33(25)48-42(34)46(37(23)26)44(31)36/h3-21H,1-2H3
• InChIKey: ZEHKMJNZZDIBPT-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	10.58
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 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene?

The IUPAC name of 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene (CID 174015310) is 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene.

What is the SMILES notation for 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene?

The canonical SMILES for 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene is CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1c2c(cc4c1sc1ccccc14)-c1cccc4c5c6ccccc6sc5n(c14)B23.

What is the InChIKey of 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene?

The InChIKey is ZEHKMJNZZDIBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25BN2S2/c1-43(2)30-17-6-3-12-24(30)39-35(43)27-16-10-18-31-38(27)45(39)40-36-28(21-29-22-11-4-7-19-32(22)47-41(29)40)23-14-9-15-26-34-25-13-5-8-20-33(25)48-42(34)46(37(23)26)44(31)36/h3-21H,1-2H3.

What are the key properties of 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene?

37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene has a molecular weight of 644.63 g/mol, XLogP of 10.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 37,37-dimethyl-4,26-dithia-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.019,27.020,25.030,38.031,36.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17(44),18,20,22,24,27,30(38),31,33,35,39,41,43(45)-icosaene is sourced from PubChem (CID 174015310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).