10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene

C46H55BN2S — CID 169041462

IUPAC10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene
SMILESCc1sc2c(c1C)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C46H55BN2S/c1-28-29(2)50-42-41(28)49(35-22-17-31(18-23-35)44(6,7)8)39-27-33(46(12,13)14)26-38-40(39)47(42)36-25-32(45(9,10)11)19-24-37(36)48(38)34-20-15-30(16-21-34)43(3,4)5/h15-27H,1-14H3
InChIKeyPMSDVZJQQQTEAV-UHFFFAOYSA-N
MW678.84 g/mol
LogP11.64
Rot. Bonds2

About 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene

10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene (PubChem CID 169041462) has the molecular formula C46H55BN2S and a molecular weight of 678.84 g/mol. Its IUPAC name is 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene.

Molecular Properties

Compound Name10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene
PubChem CID169041462
Molecular FormulaC46H55BN2S
Molecular Weight678.84 g/mol
Exact Mass678.42
IUPAC Name10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene
SMILESCc1sc2c(c1C)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C46H55BN2S/c1-28-29(2)50-42-41(28)49(35-22-17-31(18-23-35)44(6,7)8)39-27-33(46(12,13)14)26-38-40(39)47(42)36-25-32(45(9,10)11)19-24-37(36)48(38)34-20-15-30(16-21-34)43(3,4)5/h15-27H,1-14H3
InChIKeyPMSDVZJQQQTEAV-UHFFFAOYSA-N
XLogP11.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene with MolForge

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Related Compounds

4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-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 170654115
4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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 153498613
29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene
CID 168794338
15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 167372629
5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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 176639462
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1,1-diphenylethyl)-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 168845316
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-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 164930900
[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-nonaen-11-yl]-trimethylsilane
CID 142467053
18,25-ditert-butyl-15,21-bis(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 164930891
17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 159191077
4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-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 163499141
4,18-ditert-butyl-8,14-bis(4-chlorophenyl)-11-methyl-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 170723993

Frequently Asked Questions

What is the IUPAC name of 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene?
The IUPAC name of 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene (CID 169041462) is 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene.
What is the SMILES notation for 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene?
The canonical SMILES for 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene is Cc1sc2c(c1C)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene?
The InChIKey is PMSDVZJQQQTEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55BN2S/c1-28-29(2)50-42-41(28)49(35-22-17-31(18-23-35)44(6,7)8)39-27-33(46(12,13)14)26-38-40(39)47(42)36-25-32(45(9,10)11)19-24-37(36)48(38)34-20-15-30(16-21-34)43(3,4)5/h15-27H,1-14H3.
What are the key properties of 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene?
10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene has a molecular weight of 678.84 g/mol, XLogP of 11.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,17-ditert-butyl-7,13-bis(4-tert-butylphenyl)-4,5-dimethyl-3-thia-7,13-diaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaene is sourced from PubChem (CID 169041462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).