15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene

C59H49BN2OS — CID 174124711

IUPAC15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene
SMILESCc1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(oc4ccccc14)B3N(c1ccc(C(C)(C)C)cc1)c1ccc3sc4ccccc4c3c1-2
InChIInChI=1S/C59H49BN2OS/c1-36-17-11-12-20-42(36)38-33-46-53-48(31-32-52-54(53)44-22-14-16-24-51(44)64-52)62(41-28-25-39(26-29-41)58(2,3)4)60-55(46)49(34-38)61(56-43-21-13-15-23-50(43)63-57(56)60)47-30-27-40(59(5,6)7)35-45(47)37-18-9-8-10-19-37/h8-35H,1-7H3
InChIKeyLUNICHVZGXRXSX-UHFFFAOYSA-N
MW844.93 g/mol
LogP15.75
Rot. Bonds4

About 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene

15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene (PubChem CID 174124711) has the molecular formula C59H49BN2OS and a molecular weight of 844.93 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene.

Molecular Properties

Compound Name15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene
PubChem CID174124711
Molecular FormulaC59H49BN2OS
Molecular Weight844.93 g/mol
Exact Mass844.37
IUPAC Name15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene
SMILESCc1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(oc4ccccc14)B3N(c1ccc(C(C)(C)C)cc1)c1ccc3sc4ccccc4c3c1-2
InChIInChI=1S/C59H49BN2OS/c1-36-17-11-12-20-42(36)38-33-46-53-48(31-32-52-54(53)44-22-14-16-24-51(44)64-52)62(41-28-25-39(26-29-41)58(2,3)4)60-55(46)49(34-38)61(56-43-21-13-15-23-50(43)63-57(56)60)47-30-27-40(59(5,6)7)35-45(47)37-18-9-8-10-19-37/h8-35H,1-7H3
InChIKeyLUNICHVZGXRXSX-UHFFFAOYSA-N
XLogP15.75
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.93
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene with MolForge

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Related Compounds

37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene
CID 174128679
24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-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(26),22,24-dodecaene
CID 174123696
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
19-tert-butyl-15,23-bis(4-tert-butylphenyl)-26-methyl-10-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.03,11.04,9.017,22.024,28]octacosa-1(28),2(14),3(11),4,6,8,12,17(22),18,20,24,26-dodecaene
CID 174124116
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
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
CID 174123625
28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene
CID 174128686
N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174123837
15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene
CID 174133177
14-(4-tert-butyl-2-phenylphenyl)-6,11-diphenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-2,14-diaza-1-borahexacyclo[11.10.1.03,8.09,24.015,23.016,21]tetracosa-3(8),4,6,9(24),10,12,15(23),16,18,20-decaene
CID 174132557
11-(4-tert-butyl-2-phenylphenyl)-3-oxa-26-thia-11,33-diaza-1-boranonacyclo[18.13.1.121,25.02,10.04,9.012,34.014,19.027,32.033,35]pentatriaconta-2(10),4,6,8,12,14,16,18,20(34),21(35),22,24,27,29,31-pentadecaene
CID 174126882
2-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene
CID 174123701

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene?
The IUPAC name of 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene (CID 174124711) is 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene.
What is the SMILES notation for 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene?
The canonical SMILES for 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene is Cc1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(oc4ccccc14)B3N(c1ccc(C(C)(C)C)cc1)c1ccc3sc4ccccc4c3c1-2.
What is the InChIKey of 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene?
The InChIKey is LUNICHVZGXRXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49BN2OS/c1-36-17-11-12-20-42(36)38-33-46-53-48(31-32-52-54(53)44-22-14-16-24-51(44)64-52)62(41-28-25-39(26-29-41)58(2,3)4)60-55(46)49(34-38)61(56-43-21-13-15-23-50(43)63-57(56)60)47-30-27-40(59(5,6)7)35-45(47)37-18-9-8-10-19-37/h8-35H,1-7H3.
What are the key properties of 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene?
15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene has a molecular weight of 844.93 g/mol, XLogP of 15.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene is sourced from PubChem (CID 174124711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).