11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene

C37H20BN3OS — CID 164801699

IUPAC11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene
SMILESc1cc2c3c(c1)-n1c4ncccc4c4cccc(c41)B3c1sc3ccccc3c1N2c1cccc2c1oc1ccccc12
InChIInChI=1S/C37H20BN3OS/c1-3-18-30-21(9-1)23-12-6-17-29(35(23)42-30)40-27-15-7-16-28-32(27)38(36-34(40)25-10-2-4-19-31(25)43-36)26-14-5-11-22-24-13-8-20-39-37(24)41(28)33(22)26/h1-20H
InChIKeyJELLFFKWQGBSPP-UHFFFAOYSA-N
MW565.47 g/mol
LogP7.91
Rot. Bonds1

About 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene

11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene (PubChem CID 164801699) has the molecular formula C37H20BN3OS and a molecular weight of 565.47 g/mol. Its IUPAC name is 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene.

Molecular Properties

Compound Name11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene
PubChem CID164801699
Molecular FormulaC37H20BN3OS
Molecular Weight565.47 g/mol
Exact Mass565.14
IUPAC Name11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene
SMILESc1cc2c3c(c1)-n1c4ncccc4c4cccc(c41)B3c1sc3ccccc3c1N2c1cccc2c1oc1ccccc12
InChIInChI=1S/C37H20BN3OS/c1-3-18-30-21(9-1)23-12-6-17-29(35(23)42-30)40-27-15-7-16-28-32(27)38(36-34(40)25-10-2-4-19-31(25)43-36)26-14-5-11-22-24-13-8-20-39-37(24)41(28)33(22)26/h1-20H
InChIKeyJELLFFKWQGBSPP-UHFFFAOYSA-N
XLogP7.91
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene with MolForge

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Related Compounds

8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-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),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine
CID 176813147
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-(1-benzothiophen-3-yl)-14-dibenzofuran-4-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene
CID 174007967
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
8-dibenzofuran-4-yl-14-naphthalen-2-yl-N,N-diphenyl-11-(trimethyl-λ4-sulfanyl)-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),16,18,20-decaen-5-amine
CID 174149765
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
14-triphenylen-1-yl-8-triphenylen-2-yl-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),16,18,20-decaene
CID 171751273
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
14,20-di(dibenzofuran-4-yl)-11-phenyl-3,11,14,20-tetraza-1-boraoctacyclo[13.11.1.02,13.03,25.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21,23,25-undecaene
CID 169286782
20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
CID 164771247
21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene
CID 162485416
14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene
CID 170666736

Frequently Asked Questions

What is the IUPAC name of 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene?
The IUPAC name of 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene (CID 164801699) is 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene.
What is the SMILES notation for 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene?
The canonical SMILES for 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene is c1cc2c3c(c1)-n1c4ncccc4c4cccc(c41)B3c1sc3ccccc3c1N2c1cccc2c1oc1ccccc12.
What is the InChIKey of 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene?
The InChIKey is JELLFFKWQGBSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20BN3OS/c1-3-18-30-21(9-1)23-12-6-17-29(35(23)42-30)40-27-15-7-16-28-32(27)38(36-34(40)25-10-2-4-19-31(25)43-36)26-14-5-11-22-24-13-8-20-39-37(24)41(28)33(22)26/h1-20H.
What are the key properties of 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene?
11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene has a molecular weight of 565.47 g/mol, XLogP of 7.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-dibenzofuran-4-yl-3-thia-11,17,19-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12,14,16(29),18(23),19,21,24,26,28(30)-tridecaene is sourced from PubChem (CID 164801699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).