7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene

C39H43BN2S2 — CID 169041447

IUPAC7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc(C)c(C)c1B3c1c(sc(C)c1C)N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C39H43BN2S2/c1-22-20-31-35-32(21-22)42(30-18-14-28(15-19-30)39(9,10)11)37-34(24(3)26(5)44-37)40(35)33-23(2)25(4)43-36(33)41(31)29-16-12-27(13-17-29)38(6,7)8/h12-21H,1-11H3
InChIKeyXFYFEIYTOBNGKR-UHFFFAOYSA-N
MW614.73 g/mol
LogP10.03
Rot. Bonds2

About 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene

7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene (PubChem CID 169041447) has the molecular formula C39H43BN2S2 and a molecular weight of 614.73 g/mol. Its IUPAC name is 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene.

Molecular Properties

Compound Name7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene
PubChem CID169041447
Molecular FormulaC39H43BN2S2
Molecular Weight614.73 g/mol
Exact Mass614.30
IUPAC Name7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc(C)c(C)c1B3c1c(sc(C)c1C)N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C39H43BN2S2/c1-22-20-31-35-32(21-22)42(30-18-14-28(15-19-30)39(9,10)11)37-34(24(3)26(5)44-37)40(35)33-23(2)25(4)43-36(33)41(31)29-16-12-27(13-17-29)38(6,7)8/h12-21H,1-11H3
InChIKeyXFYFEIYTOBNGKR-UHFFFAOYSA-N
XLogP10.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,17-ditert-butyl-13-(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
CID 163424508
17-tert-butyl-4,13-bis(4-tert-butylphenyl)-7-(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;17-tert-butyl-4-(4-tert-butylphenyl)-7,13-bis(3,5-ditert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene;17-tert-butyl-4,7,13-tris(4-tert-butylphenyl)-10-methyl-5-thia-3,7,13-triaza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),3,8,10,12(20),14(19),15,17-octaene
CID 163968435
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
18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
CID 167373656
11,17-bis[4-(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene
CID 171605063
24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-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 164708737
5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
CID 167373271
8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 159207527
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
5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11,22-dimethyl-22-phenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 152788794
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
bis(4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-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);ethane
CID 163644634

Frequently Asked Questions

What is the IUPAC name of 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene?
The IUPAC name of 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene (CID 169041447) is 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene.
What is the SMILES notation for 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene?
The canonical SMILES for 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc(C)c(C)c1B3c1c(sc(C)c1C)N2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene?
The InChIKey is XFYFEIYTOBNGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43BN2S2/c1-22-20-31-35-32(21-22)42(30-18-14-28(15-19-30)39(9,10)11)37-34(24(3)26(5)44-37)40(35)33-23(2)25(4)43-36(33)41(31)29-16-12-27(13-17-29)38(6,7)8/h12-21H,1-11H3.
What are the key properties of 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene?
7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene has a molecular weight of 614.73 g/mol, XLogP of 10.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-bis(4-tert-butylphenyl)-3,4,10,16,17-pentamethyl-5,15-dithia-7,13-diaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8,10,12(19),14(18),16-heptaene is sourced from PubChem (CID 169041447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).