12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene

C110H62N8O2S2 — CID 158927686

IUPAC12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
SMILESc1ccc2c(-n3c4ccc5cccc6c5c4-c4c5c(cccc53)ccc4n6-c3coc4ccccc34)coc2c1.c1ccc2c(-n3c4ccc5cccc6c5c4-c4c5c(cccc53)ccc4n6-c3csc4ccccc34)csc2c1.c1ccc2ncc(-n3c4ccc5cccc6c5c4-c4c5c(cccc53)ccc4n6-c3cnc4ccccc4c3)cc2c1
InChIInChI=1S/C38H22N4.C36H20N2O2.C36H20N2S2/c1-3-11-29-25(7-1)19-27(21-39-29)41-31-13-5-9-23-16-18-34-38(35(23)31)37-33(41)17-15-24-10-6-14-32(36(24)37)42(34)28-20-26-8-2-4-12-30(26)40-22-28;2*1-3-13-31-23(9-1)29(19-39-31)37-25-11-5-7-21-16-18-28-36(33(21)25)35-27(37)17-15-22-8-6-12-26(34(22)35)38(28)30-20-40-32-14-4-2-10-24(30)32/h1-22H;2*1-20H
InChIKeyJIQLNWINDUYQOD-UHFFFAOYSA-N
MW1591.89 g/mol
LogP30.29
Rot. Bonds6

About 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene

12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene (PubChem CID 158927686) has the molecular formula C110H62N8O2S2 and a molecular weight of 1591.89 g/mol. Its IUPAC name is 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene.

Molecular Properties

Compound Name12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
PubChem CID158927686
Molecular FormulaC110H62N8O2S2
Molecular Weight1591.89 g/mol
Exact Mass1590.44
IUPAC Name12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
SMILESc1ccc2c(-n3c4ccc5cccc6c5c4-c4c5c(cccc53)ccc4n6-c3coc4ccccc34)coc2c1.c1ccc2c(-n3c4ccc5cccc6c5c4-c4c5c(cccc53)ccc4n6-c3csc4ccccc34)csc2c1.c1ccc2ncc(-n3c4ccc5cccc6c5c4-c4c5c(cccc53)ccc4n6-c3cnc4ccccc4c3)cc2c1
InChIInChI=1S/C38H22N4.C36H20N2O2.C36H20N2S2/c1-3-11-29-25(7-1)19-27(21-39-29)41-31-13-5-9-23-16-18-34-38(35(23)31)37-33(41)17-15-24-10-6-14-32(36(24)37)42(34)28-20-26-8-2-4-12-30(26)40-22-28;2*1-3-13-31-23(9-1)29(19-39-31)37-25-11-5-7-21-16-18-28-36(33(21)25)35-27(37)17-15-22-8-6-12-26(34(22)35)38(28)30-20-40-32-14-4-2-10-24(30)32/h1-22H;2*1-20H
InChIKeyJIQLNWINDUYQOD-UHFFFAOYSA-N
XLogP30.29
TPSA81.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.89
LogP ≤ 530.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene with MolForge

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Related Compounds

8-[3-[3-[9-[3-([1]Benzothiolo[3,2-b]pyridin-8-yl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 89850228
8-[3-[3-[8-[9-[3-([1]Benzothiolo[3,2-b]pyridin-8-yl)phenyl]carbazol-3-yl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 89850231
10-(1-Benzofuran-3-yl)-7-phenyl-14-thia-5,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 89862575
9-(1-Benzofuran-3-yl)-20-thia-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 89862618
8-[3-([1]Benzofuro[3,2-b]pyridin-8-yl)-5-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-3-[11-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[3,2-b]quinolin-7-yl]-[1]benzofuro[3,2-b]pyridine
CID 138661405
11-[3,5-Bis([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-[1]benzofuro[3,2-b]quinoline
CID 138662772
8-[3-([1]Benzofuro[3,2-b]pyridin-8-yl)-5-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[3,2-b]pyridine
CID 141676258
9-[4-[5-[5-([1]Benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 142336534
8-[3-([1]Benzofuro[3,2-b]pyridin-8-yl)-5-([1]benzothiolo[3,2-b]quinolin-11-yl)phenyl]-[1]benzofuro[3,2-b]pyridine;11-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[3,2-b]quinoline
CID 145421866
10-Phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 147198905
5-[6-[3-([1]Benzothiolo[3,2-b]pyridin-6-yl)-5-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[3,2-b]pyridin-3-yl]-12-[3-[7-[12-(4-carbazol-9-ylphenyl)-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaen-6-yl]dibenzofuran-2-yl]-5-dibenzofuran-2-ylphenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 147375257
22-(3,5-Dipyridin-3-ylphenyl)-4-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-4-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene;22-(3,5-dipyridin-3-ylphenyl)-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene
CID 157051484

Frequently Asked Questions

What is the IUPAC name of 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The IUPAC name of 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene (CID 158927686) is 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene.
What is the SMILES notation for 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The canonical SMILES for 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene is c1ccc2c(-n3c4ccc5cccc6c5c4-c4c5c(cccc53)ccc4n6-c3coc4ccccc34)coc2c1.c1ccc2c(-n3c4ccc5cccc6c5c4-c4c5c(cccc53)ccc4n6-c3csc4ccccc34)csc2c1.c1ccc2ncc(-n3c4ccc5cccc6c5c4-c4c5c(cccc53)ccc4n6-c3cnc4ccccc4c3)cc2c1.
What is the InChIKey of 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The InChIKey is JIQLNWINDUYQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4.C36H20N2O2.C36H20N2S2/c1-3-11-29-25(7-1)19-27(21-39-29)41-31-13-5-9-23-16-18-34-38(35(23)31)37-33(41)17-15-24-10-6-14-32(36(24)37)42(34)28-20-26-8-2-4-12-30(26)40-22-28;2*1-3-13-31-23(9-1)29(19-39-31)37-25-11-5-7-21-16-18-28-36(33(21)25)35-27(37)17-15-22-8-6-12-26(34(22)35)38(28)30-20-40-32-14-4-2-10-24(30)32/h1-22H;2*1-20H.
What are the key properties of 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene has a molecular weight of 1591.89 g/mol, XLogP of 30.29, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12,22-bis(1-benzofuran-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-bis(1-benzothiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-di(quinolin-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene is sourced from PubChem (CID 158927686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).