15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene

C63H61BN2S2 — CID 174132149

About 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene

15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene (PubChem CID 174132149) has the molecular formula C63H61BN2S2 and a molecular weight of 921.14 g/mol. Its IUPAC name is 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene.

Molecular Properties

• Compound Name: 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene
• PubChem CID: 174132149
• Molecular Formula: C63H61BN2S2
• Molecular Weight: 921.14 g/mol
• Exact Mass: 920.44
• IUPAC Name: 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4C(C)(C)c4ccccc4-3)-c3cc4c(cc32)sc2ccccc24)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C63H61BN2S2/c1-59(2,3)36-21-25-38(26-22-36)65-56-46-33-48-49(62(9,10)30-29-61(48,7)8)34-52(46)68-58(56)64-55-45(32-44-40-17-13-15-19-47(40)63(11,12)54(44)57(55)65)42-31-43-41-18-14-16-20-51(41)67-53(43)35-50(42)66(64)39-27-23-37(24-28-39)60(4,5)6/h13-28,31-35H,29-30H2,1-12H3
• InChIKey: FZRRISRBFVZFAN-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.14
LogP ≤ 5	17.23
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 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene?

The IUPAC name of 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene (CID 174132149) is 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene.

What is the SMILES notation for 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene?

The canonical SMILES for 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene is CC(C)(C)c1ccc(N2B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4C(C)(C)c4ccccc4-3)-c3cc4c(cc32)sc2ccccc24)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene?

The InChIKey is FZRRISRBFVZFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H61BN2S2/c1-59(2,3)36-21-25-38(26-22-36)65-56-46-33-48-49(62(9,10)30-29-61(48,7)8)34-52(46)68-58(56)64-55-45(32-44-40-17-13-15-19-47(40)63(11,12)54(44)57(55)65)42-31-43-41-18-14-16-20-51(41)67-53(43)35-50(42)66(64)39-27-23-37(24-28-39)60(4,5)6/h13-28,31-35H,29-30H2,1-12H3.

What are the key properties of 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene?

15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene has a molecular weight of 921.14 g/mol, XLogP of 17.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3,37-dithia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,31,33,35,38-hexadecaene is sourced from PubChem (CID 174132149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).