11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene

C42H35BN2OS — CID 168754084

IUPAC11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene
SMILESCC(C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1ccccc1B3c1sc3c(c1N2c1ccccc1)CCCC3
InChIInChI=1S/C42H35BN2OS/c1-42(2,3)26-24-34-38-35(25-26)45(33-21-13-18-29-28-16-7-11-22-36(28)46-40(29)33)32-20-10-9-19-31(32)43(38)41-39(30-17-8-12-23-37(30)47-41)44(34)27-14-5-4-6-15-27/h4-7,9-11,13-16,18-22,24-25H,8,12,17,23H2,1-3H3
InChIKeySDEXTEGNVOHEJR-UHFFFAOYSA-N
MW626.63 g/mol
LogP9.91
Rot. Bonds2

About 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene

11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene (PubChem CID 168754084) has the molecular formula C42H35BN2OS and a molecular weight of 626.63 g/mol. Its IUPAC name is 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene.

Molecular Properties

Compound Name11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene
PubChem CID168754084
Molecular FormulaC42H35BN2OS
Molecular Weight626.63 g/mol
Exact Mass626.26
IUPAC Name11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene
SMILESCC(C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1ccccc1B3c1sc3c(c1N2c1ccccc1)CCCC3
InChIInChI=1S/C42H35BN2OS/c1-42(2,3)26-24-34-38-35(25-26)45(33-21-13-18-29-28-16-7-11-22-36(28)46-40(29)33)32-20-10-9-19-31(32)43(38)41-39(30-17-8-12-23-37(30)47-41)44(34)27-14-5-4-6-15-27/h4-7,9-11,13-16,18-22,24-25H,8,12,17,23H2,1-3H3
InChIKeySDEXTEGNVOHEJR-UHFFFAOYSA-N
XLogP9.91
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene with MolForge

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Related Compounds

11-ethyl-8,14-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21)-octaene
CID 168754034
17-dibenzofuran-4-yl-14-methyl-11-phenyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12(28),13,15,18(27),19(24),25-decaene
CID 170519986
11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-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-decaen-5-amine
CID 174109541
11-tert-butyl-5-(9,9-dimethylfluoren-1-yl)-8,14-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)-octaene
CID 168754035
11-dibenzofuran-4-yl-14-methyl-17-phenyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene
CID 168754038
18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-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-decaen-5-amine
CID 170520013
5,11,17-tritert-butyl-8-dibenzofuran-4-yl-14-[4-(1,2-dihydrodibenzofuran-4-yl)phenyl]-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 170723943
15,25-ditert-butyl-28-dibenzofuran-4-yl-12,22-bis(2,6-diphenylphenyl)-9-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
CID 176617215
11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene
CID 168753869
18-tert-butyl-21-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaene
CID 176600020
21,26-ditert-butyl-12-dibenzofuran-4-yl-15-methyl-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24(29),25,27,31,33-hexadecaene
CID 176814172
26-tert-butyl-16-dibenzofuran-4-yl-5,5,19-trimethyl-12-phenyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,16,22-triaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23(31),24(29),25,27-tridecaene
CID 168806281

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene?
The IUPAC name of 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene (CID 168754084) is 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene.
What is the SMILES notation for 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene?
The canonical SMILES for 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene is CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1ccccc1B3c1sc3c(c1N2c1ccccc1)CCCC3.
What is the InChIKey of 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene?
The InChIKey is SDEXTEGNVOHEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN2OS/c1-42(2,3)26-24-34-38-35(25-26)45(33-21-13-18-29-28-16-7-11-22-36(28)46-40(29)33)32-20-10-9-19-31(32)43(38)41-39(30-17-8-12-23-37(30)47-41)44(34)27-14-5-4-6-15-27/h4-7,9-11,13-16,18-22,24-25H,8,12,17,23H2,1-3H3.
What are the key properties of 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene?
11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene has a molecular weight of 626.63 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-8-dibenzofuran-4-yl-14-phenyl-22-thia-8,14-diaza-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)-octaene is sourced from PubChem (CID 168754084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).