23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene

C39H29BN2S2 — CID 163731362

IUPAC23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene
SMILESCC1(C)Cc2cc3sc4c(c3cc2C1)N(c1ccccc1)c1cccc2c1B4c1sc3ccccc3c1N2c1ccccc1
InChIInChI=1S/C39H29BN2S2/c1-39(2)22-24-20-29-33(21-25(24)23-39)44-38-36(29)42(27-14-7-4-8-15-27)31-18-11-17-30-34(31)40(38)37-35(28-16-9-10-19-32(28)43-37)41(30)26-12-5-3-6-13-26/h3-21H,22-23H2,1-2H3
InChIKeyKZUZMWNGYFVXCF-UHFFFAOYSA-N
MW600.62 g/mol
LogP9.32
Rot. Bonds2

About 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene

23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene (PubChem CID 163731362) has the molecular formula C39H29BN2S2 and a molecular weight of 600.62 g/mol. Its IUPAC name is 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene.

Molecular Properties

Compound Name23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene
PubChem CID163731362
Molecular FormulaC39H29BN2S2
Molecular Weight600.62 g/mol
Exact Mass600.19
IUPAC Name23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene
SMILESCC1(C)Cc2cc3sc4c(c3cc2C1)N(c1ccccc1)c1cccc2c1B4c1sc3ccccc3c1N2c1ccccc1
InChIInChI=1S/C39H29BN2S2/c1-39(2)22-24-20-29-33(21-25(24)23-39)44-38-36(29)42(27-14-7-4-8-15-27)31-18-11-17-30-34(31)40(38)37-35(28-16-9-10-19-32(28)43-37)41(30)26-12-5-3-6-13-26/h3-21H,22-23H2,1-2H3
InChIKeyKZUZMWNGYFVXCF-UHFFFAOYSA-N
XLogP9.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene with MolForge

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Related Compounds

8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene
CID 163485224
18,23-dimethyl-11-phenyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene
CID 147941700
11-phenyl-17-(4-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),4,6,8,12(27),13,15,18(26),19,21,23-undecaene
CID 171740462
5,5,8,8,23,23,26,26-octamethyl-18-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167371336
20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene
CID 170535719
12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene
CID 169046014
14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene
CID 163514870
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
15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
CID 171467454
7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene
CID 170666701
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
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

Frequently Asked Questions

What is the IUPAC name of 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene?
The IUPAC name of 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene (CID 163731362) is 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene.
What is the SMILES notation for 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene?
The canonical SMILES for 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene is CC1(C)Cc2cc3sc4c(c3cc2C1)N(c1ccccc1)c1cccc2c1B4c1sc3ccccc3c1N2c1ccccc1.
What is the InChIKey of 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene?
The InChIKey is KZUZMWNGYFVXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29BN2S2/c1-39(2)22-24-20-29-33(21-25(24)23-39)44-38-36(29)42(27-14-7-4-8-15-27)31-18-11-17-30-34(31)40(38)37-35(28-16-9-10-19-32(28)43-37)41(30)26-12-5-3-6-13-26/h3-21H,22-23H2,1-2H3.
What are the key properties of 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene?
23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene has a molecular weight of 600.62 g/mol, XLogP of 9.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23-dimethyl-11,17-diphenyl-3,28-dithia-11,17-diaza-1-boraoctacyclo[14.13.1.02,10.04,9.012,30.018,29.019,27.021,25]triaconta-2(10),4,6,8,12(30),13,15,18(29),19(27),20,25-undecaene is sourced from PubChem (CID 163731362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).