16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene

C54H45BN2S — CID 174126153

IUPAC16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene
SMILESCC(C)(C)c1ccc(N2B3c4ccc5c(sc6ccccc65)c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5ccccc5c(c43)-c3ccccc32)cc1
InChIInChI=1S/C54H45BN2S/c1-53(2,3)36-24-27-38(28-25-36)57-46-22-14-12-21-42(46)49-39-19-11-10-18-35(39)32-47-50(49)55(57)44-30-29-41-40-20-13-15-23-48(40)58-52(41)51(44)56(47)45-31-26-37(54(4,5)6)33-43(45)34-16-8-7-9-17-34/h7-33H,1-6H3
InChIKeyNGTYTKBLAIOBIF-UHFFFAOYSA-N
MW764.85 g/mol
LogP14.18
Rot. Bonds3

About 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene

16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene (PubChem CID 174126153) has the molecular formula C54H45BN2S and a molecular weight of 764.85 g/mol. Its IUPAC name is 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene.

Molecular Properties

Compound Name16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene
PubChem CID174126153
Molecular FormulaC54H45BN2S
Molecular Weight764.85 g/mol
Exact Mass764.34
IUPAC Name16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene
SMILESCC(C)(C)c1ccc(N2B3c4ccc5c(sc6ccccc65)c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5ccccc5c(c43)-c3ccccc32)cc1
InChIInChI=1S/C54H45BN2S/c1-53(2,3)36-24-27-38(28-25-36)57-46-22-14-12-21-42(46)49-39-19-11-10-18-35(39)32-47-50(49)55(57)44-30-29-41-40-20-13-15-23-48(40)58-52(41)51(44)56(47)45-31-26-37(54(4,5)6)33-43(45)34-16-8-7-9-17-34/h7-33H,1-6H3
InChIKeyNGTYTKBLAIOBIF-UHFFFAOYSA-N
XLogP14.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.85
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene with MolForge

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Related Compounds

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene
CID 174123722
16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-27-oxa-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.020,28.021,26]dotriaconta-1,3,5,7,9(32),10,12,14,18,20(28),21,23,25,29-tetradecaene
CID 174126112
31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine
CID 174126294
19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene
CID 174131278
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
CID 174123631
15-(4-tert-butyl-2-phenylphenyl)-11,31-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,12.05,10.016,40.018,23.030,38.032,37.039,41]hentetraconta-2,4(12),5,7,9,13,16,18,20,22,24(40),25,27,29(41),30(38),32,34,36-octadecaene
CID 174126686
20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene
CID 174123975
23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene
CID 174123626
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
CID 174123724
17-tert-butyl-13,21-bis(4-tert-butylphenyl)-3,31-dithia-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene
CID 174128515
22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene
CID 174132907
5,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170723688

Frequently Asked Questions

What is the IUPAC name of 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene?
The IUPAC name of 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene (CID 174126153) is 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene.
What is the SMILES notation for 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene?
The canonical SMILES for 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene is CC(C)(C)c1ccc(N2B3c4ccc5c(sc6ccccc65)c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5ccccc5c(c43)-c3ccccc32)cc1.
What is the InChIKey of 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene?
The InChIKey is NGTYTKBLAIOBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45BN2S/c1-53(2,3)36-24-27-38(28-25-36)57-46-22-14-12-21-42(46)49-39-19-11-10-18-35(39)32-47-50(49)55(57)44-30-29-41-40-20-13-15-23-48(40)58-52(41)51(44)56(47)45-31-26-37(54(4,5)6)33-43(45)34-16-8-7-9-17-34/h7-33H,1-6H3.
What are the key properties of 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene?
16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene has a molecular weight of 764.85 g/mol, XLogP of 14.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene is sourced from PubChem (CID 174126153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).