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

C40H22BNOS2 — CID 174007967

IUPAC11-(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
SMILESc1ccc2c(c1)B1c3sc4ccccc4c3N(c3csc4ccccc34)c3cc(-c4cccc5c4oc4ccccc45)cc-2c31
InChIInChI=1S/C40H22BNOS2/c1-5-16-31-25(10-1)30-20-23(24-14-9-15-27-26-11-2-6-17-34(26)43-39(24)27)21-32-37(30)41(31)40-38(29-13-4-8-19-36(29)45-40)42(32)33-22-44-35-18-7-3-12-28(33)35/h1-22H
InChIKeyCUKJVIYQYLSUCZ-UHFFFAOYSA-N
MW607.57 g/mol
LogP9.96
Rot. Bonds2

About 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

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 (PubChem CID 174007967) has the molecular formula C40H22BNOS2 and a molecular weight of 607.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID174007967
Molecular FormulaC40H22BNOS2
Molecular Weight607.57 g/mol
Exact Mass607.12
IUPAC Name11-(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
SMILESc1ccc2c(c1)B1c3sc4ccccc4c3N(c3csc4ccccc34)c3cc(-c4cccc5c4oc4ccccc45)cc-2c31
InChIInChI=1S/C40H22BNOS2/c1-5-16-31-25(10-1)30-20-23(24-14-9-15-27-26-11-2-6-17-34(26)43-39(24)27)21-32-37(30)41(31)40-38(29-13-4-8-19-36(29)45-40)42(32)33-22-44-35-18-7-3-12-28(33)35/h1-22H
InChIKeyCUKJVIYQYLSUCZ-UHFFFAOYSA-N
XLogP9.96
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.57
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

11-(1-benzothiophen-3-yl)-14-naphthalen-1-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 174008339
15-dibenzofuran-4-yl-12-naphthalen-1-yl-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaene
CID 174007962
11-dibenzofuran-4-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168727770
8,14-bis(4-dibenzofuran-4-yl-2,6-diphenylphenyl)-4,18-diphenyl-11-(4-phenylphenyl)-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 171445837
15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-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),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
CID 176828515
20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene
CID 174008458
11-dibenzofuran-4-yl-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 164941566
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
20-dibenzofuran-3-yl-17-dibenzofuran-4-yl-11,24-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.05,10.015,34.021,33.023,31.025,30]tetratriaconta-2,4(12),5,7,9,13,15(34),16,18,21,23(31),25,27,29,32-pentadecaene
CID 174007963
18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174007934
11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 164941392
11-butyl-4-dibenzofuran-4-yl-18-dibenzothiophen-4-yl-8,14-bis(2,6-diphenylphenyl)-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 171736904

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)B1c3sc4ccccc4c3N(c3csc4ccccc34)c3cc(-c4cccc5c4oc4ccccc45)cc-2c31.
What is the InChIKey of 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?
The InChIKey is CUKJVIYQYLSUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22BNOS2/c1-5-16-31-25(10-1)30-20-23(24-14-9-15-27-26-11-2-6-17-34(26)43-39(24)27)21-32-37(30)41(31)40-38(29-13-4-8-19-36(29)45-40)42(32)33-22-44-35-18-7-3-12-28(33)35/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 607.57 g/mol, XLogP of 9.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174007967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).