14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene

C53H55BN2S2 — CID 163514870

About 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene

14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene (PubChem CID 163514870) has the molecular formula C53H55BN2S2 and a molecular weight of 794.98 g/mol. Its IUPAC name is 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene.

Molecular Properties

• Compound Name: 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene
• PubChem CID: 163514870
• Molecular Formula: C53H55BN2S2
• Molecular Weight: 794.98 g/mol
• Exact Mass: 794.39
• IUPAC Name: 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CC5(C)C)B3c1sc3cc4c(cc3c1N2c1ccccc1)C(C)(C)CC4(C)C
• InChI: InChI=1S/C53H55BN2S2/c1-30-22-40-44-41(23-30)56(33-20-18-31(19-21-33)49(2,3)4)46-35-25-37-39(53(11,12)29-51(37,7)8)27-43(35)58-48(46)54(44)47-45(55(40)32-16-14-13-15-17-32)34-24-36-38(26-42(34)57-47)52(9,10)28-50(36,5)6/h13-27H,28-29H2,1-12H3
• InChIKey: DFVGJSCJTNKBIZ-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.98
LogP ≤ 5	13.72
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 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene?

The IUPAC name of 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene (CID 163514870) is 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene.

What is the SMILES notation for 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene?

The canonical SMILES for 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CC5(C)C)B3c1sc3cc4c(cc3c1N2c1ccccc1)C(C)(C)CC4(C)C.

What is the InChIKey of 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene?

The InChIKey is DFVGJSCJTNKBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55BN2S2/c1-30-22-40-44-41(23-30)56(33-20-18-31(19-21-33)49(2,3)4)46-35-25-37-39(53(11,12)29-51(37,7)8)27-43(35)58-48(46)54(44)47-45(55(40)32-16-14-13-15-17-32)34-24-36-38(26-42(34)57-47)52(9,10)28-50(36,5)6/h13-27H,28-29H2,1-12H3.

What are the key properties of 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene?

14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene has a molecular weight of 794.98 g/mol, XLogP of 13.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene is sourced from PubChem (CID 163514870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).