19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene

C83H81BN2OS2 — CID 174121548

About 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene

19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene (PubChem CID 174121548) has the molecular formula C83H81BN2OS2 and a molecular weight of 1197.52 g/mol. Its IUPAC name is 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene.

Molecular Properties

• Compound Name: 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene
• PubChem CID: 174121548
• Molecular Formula: C83H81BN2OS2
• Molecular Weight: 1197.52 g/mol
• Exact Mass: 1196.59
• IUPAC Name: 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene
• SMILES: CC(C)(C)c1ccc(/C=C(/Cc2ccc3c(c2)sc2cc4c(cc23)-c2c3c5c(c6cc7c(cc6n5-c5c(sc6ccc(C(C)(C)C)cc56)B3N4c3ccc(C(C)(C)C)cc3)C(C)(C)CCC7(C)C)c3oc4ccccc4c23)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C83H81BN2OS2/c1-78(2,3)51-26-21-47(22-27-51)39-50(49-24-28-52(29-25-49)79(4,5)6)40-48-23-35-56-58-43-59-65(46-69(58)88-68(56)41-48)86(55-33-30-53(31-34-55)80(7,8)9)84-73-70(59)71-57-19-17-18-20-66(57)87-76(71)72-60-44-62-63(83(15,16)38-37-82(62,13)14)45-64(60)85(75(72)73)74-61-42-54(81(10,11)12)32-36-67(61)89-77(74)84/h17-36,39,41-46H,37-38,40H2,1-16H3/b50-39-
• InChIKey: OMWGBIOGZHOXIY-NCWJXMJBSA-N
• XLogP: 22.83
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.52
LogP ≤ 5	22.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene?

The IUPAC name of 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene (CID 174121548) is 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene.

What is the SMILES notation for 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene?

The canonical SMILES for 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene is CC(C)(C)c1ccc(/C=C(/Cc2ccc3c(c2)sc2cc4c(cc23)-c2c3c5c(c6cc7c(cc6n5-c5c(sc6ccc(C(C)(C)C)cc56)B3N4c3ccc(C(C)(C)C)cc3)C(C)(C)CCC7(C)C)c3oc4ccccc4c23)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene?

The InChIKey is OMWGBIOGZHOXIY-NCWJXMJBSA-N. The full InChI is InChI=1S/C83H81BN2OS2/c1-78(2,3)51-26-21-47(22-27-51)39-50(49-24-28-52(29-25-49)79(4,5)6)40-48-23-35-56-58-43-59-65(46-69(58)88-68(56)41-48)86(55-33-30-53(31-34-55)80(7,8)9)84-73-70(59)71-57-19-17-18-20-66(57)87-76(71)72-60-44-62-63(83(15,16)38-37-82(62,13)14)45-64(60)85(75(72)73)74-61-42-54(81(10,11)12)32-36-67(61)89-77(74)84/h17-36,39,41-46H,37-38,40H2,1-16H3/b50-39-.

What are the key properties of 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene?

19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene has a molecular weight of 1197.52 g/mol, XLogP of 22.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[(Z)-2,3-bis(4-tert-butylphenyl)prop-2-enyl]-5-tert-butyl-12-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-34-oxa-9,16-dithia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17(22),18,20,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene is sourced from PubChem (CID 174121548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).