5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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

C45H38BNS — CID 174096855

IUPAC5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2sc3ccc(-c5ccccc5)cc3c2C4(C)C)cc1
InChIInChI=1S/C45H38BNS/c1-44(2,3)33-23-19-30(20-24-33)32-21-25-37-39(28-32)47(34-15-10-7-11-16-34)38-18-12-17-36-42(38)46(37)43-41(45(36,4)5)35-27-31(22-26-40(35)48-43)29-13-8-6-9-14-29/h6-28H,1-5H3
InChIKeyOYENIBOVQDVDAB-UHFFFAOYSA-N
MW635.69 g/mol
LogP10.47
Rot. Bonds3

About 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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

5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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 (PubChem CID 174096855) has the molecular formula C45H38BNS and a molecular weight of 635.69 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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
PubChem CID174096855
Molecular FormulaC45H38BNS
Molecular Weight635.69 g/mol
Exact Mass635.28
IUPAC Name5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2sc3ccc(-c5ccccc5)cc3c2C4(C)C)cc1
InChIInChI=1S/C45H38BNS/c1-44(2,3)33-23-19-30(20-24-33)32-21-25-37-39(28-32)47(34-15-10-7-11-16-34)38-18-12-17-36-42(38)46(37)43-41(45(36,4)5)35-27-31(22-26-40(35)48-43)29-13-8-6-9-14-29/h6-28H,1-5H3
InChIKeyOYENIBOVQDVDAB-UHFFFAOYSA-N
XLogP10.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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 with MolForge

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Related Compounds

18-tert-butyl-5-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-oxa-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;18-tert-butyl-5-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-8-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;5-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-8,18-diphenyl-22-oxa-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;5-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-8,18-diphenyl-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 161488759
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
14,20-bis(4-tert-butylphenyl)-12,23-diphenyl-4-thia-12,14,20-triaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene
CID 166563218
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
8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-5-(2-phenylphenyl)-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 177085335
18-tert-butyl-14-[3-(4-tert-butylphenyl)phenyl]-8-phenyl-22-thia-8,11,14-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene;5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8,19-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),16,18,20-decaene;5-(4-tert-butylphenyl)-8-phenyl-18-pyrimidin-4-yl-14,22-dioxa-8-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;9,11,17,19-tetraoxa-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,18(26),20,22,24-undecaene
CID 162212825
7,27-bis(4-tert-butylphenyl)-4,10-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaene
CID 169068772
14,14-dimethyl-4-phenyl-8-(4-phenylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 176602146
18-tert-butyl-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 176593094
17-(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-N,N,8-triphenyl-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-nonaen-5-amine
CID 155654541
29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene
CID 168794394
17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
CID 169068707

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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?
The IUPAC name of 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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 174096855) is 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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.
What is the SMILES notation for 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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?
The canonical SMILES for 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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 is CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2sc3ccc(-c5ccccc5)cc3c2C4(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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?
The InChIKey is OYENIBOVQDVDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38BNS/c1-44(2,3)33-23-19-30(20-24-33)32-21-25-37-39(28-32)47(34-15-10-7-11-16-34)38-18-12-17-36-42(38)46(37)43-41(45(36,4)5)35-27-31(22-26-40(35)48-43)29-13-8-6-9-14-29/h6-28H,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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?
5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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 has a molecular weight of 635.69 g/mol, XLogP of 10.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-14,14-dimethyl-8,18-diphenyl-22-thia-8-aza-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 is sourced from PubChem (CID 174096855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).