18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene

C48H39BN2OS2 — CID 168794791

IUPAC18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene
SMILESCC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5ccccc5c32)c2sc3c(ccc5oc6ccccc6c53)c2N4c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C48H39BN2OS2/c1-47(2,3)28-18-22-30(23-19-28)50-35-14-11-15-36-41(35)49(45-42(50)33-13-8-10-17-39(33)53-45)46-43(51(36)31-24-20-29(21-25-31)48(4,5)6)34-26-27-38-40(44(34)54-46)32-12-7-9-16-37(32)52-38/h7-27H,1-6H3
InChIKeyHTCIBUIZRZDQNG-UHFFFAOYSA-N
MW734.80 g/mol
LogP12.69
Rot. Bonds2

About 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene

18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene (PubChem CID 168794791) has the molecular formula C48H39BN2OS2 and a molecular weight of 734.80 g/mol. Its IUPAC name is 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene.

Molecular Properties

Compound Name18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene
PubChem CID168794791
Molecular FormulaC48H39BN2OS2
Molecular Weight734.80 g/mol
Exact Mass734.26
IUPAC Name18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene
SMILESCC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5ccccc5c32)c2sc3c(ccc5oc6ccccc6c53)c2N4c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C48H39BN2OS2/c1-47(2,3)28-18-22-30(23-19-28)50-35-14-11-15-36-41(35)49(45-42(50)33-13-8-10-17-39(33)53-45)46-43(51(36)31-24-20-29(21-25-31)48(4,5)6)34-26-27-38-40(44(34)54-46)32-12-7-9-16-37(32)52-38/h7-27H,1-6H3
InChIKeyHTCIBUIZRZDQNG-UHFFFAOYSA-N
XLogP12.69
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene with MolForge

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Related Compounds

27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene
CID 168794441
18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene
CID 168794655
7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene
CID 171740600
18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 170520013
18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene
CID 168794383
18-tert-butyl-8-(4-tert-butyl-2-dibenzofuran-2-ylphenyl)-14-(4-tert-butylphenyl)-4-ethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 176592820
18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene
CID 168794412
15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
CID 162423773
5,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-triphenylen-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 171740617
4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 171740646
18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene
CID 162423851
11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 174109541

Frequently Asked Questions

What is the IUPAC name of 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene?
The IUPAC name of 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene (CID 168794791) is 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene.
What is the SMILES notation for 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene?
The canonical SMILES for 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5ccccc5c32)c2sc3c(ccc5oc6ccccc6c53)c2N4c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene?
The InChIKey is HTCIBUIZRZDQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN2OS2/c1-47(2,3)28-18-22-30(23-19-28)50-35-14-11-15-36-41(35)49(45-42(50)33-13-8-10-17-39(33)53-45)46-43(51(36)31-24-20-29(21-25-31)48(4,5)6)34-26-27-38-40(44(34)54-46)32-12-7-9-16-37(32)52-38/h7-27H,1-6H3.
What are the key properties of 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene?
18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene has a molecular weight of 734.80 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,24-bis(4-tert-butylphenyl)-12-oxa-3,32-dithia-18,24-diaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene is sourced from PubChem (CID 168794791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).