4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

C100H71N9O3SSi — CID 158025327

IUPAC4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
SMILESCCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)ccc1O3.CCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4nc5ccccc5s4)cc2)ccc1O3.CCc1nc2cccc3c2n1-c1cc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)ccc1O3
InChIInChI=1S/C39H30N2OSi.C33H22N4O.C28H19N3OS/c1-2-38-40-34-19-12-20-37-39(34)41(38)35-27-29(23-26-36(35)42-37)28-21-24-33(25-22-28)43(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32;1-2-30-35-26-6-3-7-29-33(26)37(30)27-19-24(15-17-28(27)38-29)20-8-10-21(11-9-20)25-16-14-23-13-12-22-5-4-18-34-31(22)32(23)36-25;1-2-26-29-21-7-5-8-24-27(21)31(26)22-16-19(14-15-23(22)32-24)17-10-12-18(13-11-17)28-30-20-6-3-4-9-25(20)33-28/h3-27H,2H2,1H3;3-19H,2H2,1H3;3-16H,2H2,1H3
InChIKeyFGNQIWYIDSJJSM-UHFFFAOYSA-N
MW1506.88 g/mol
LogP22.50
Rot. Bonds12

About 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 158025327) has the molecular formula C100H71N9O3SSi and a molecular weight of 1506.88 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
PubChem CID158025327
Molecular FormulaC100H71N9O3SSi
Molecular Weight1506.88 g/mol
Exact Mass1505.52
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
SMILESCCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)ccc1O3.CCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4nc5ccccc5s4)cc2)ccc1O3.CCc1nc2cccc3c2n1-c1cc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)ccc1O3
InChIInChI=1S/C39H30N2OSi.C33H22N4O.C28H19N3OS/c1-2-38-40-34-19-12-20-37-39(34)41(38)35-27-29(23-26-36(35)42-37)28-21-24-33(25-22-28)43(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32;1-2-30-35-26-6-3-7-29-33(26)37(30)27-19-24(15-17-28(27)38-29)20-8-10-21(11-9-20)25-16-14-23-13-12-22-5-4-18-34-31(22)32(23)36-25;1-2-26-29-21-7-5-8-24-27(21)31(26)22-16-19(14-15-23(22)32-24)17-10-12-18(13-11-17)28-30-20-6-3-4-9-25(20)33-28/h3-27H,2H2,1H3;3-19H,2H2,1H3;3-16H,2H2,1H3
InChIKeyFGNQIWYIDSJJSM-UHFFFAOYSA-N
XLogP22.50
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.88
LogP ≤ 522.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 158025327) is 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is CCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)ccc1O3.CCc1nc2cccc3c2n1-c1cc(-c2ccc(-c4nc5ccccc5s4)cc2)ccc1O3.CCc1nc2cccc3c2n1-c1cc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)ccc1O3.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
The InChIKey is FGNQIWYIDSJJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2OSi.C33H22N4O.C28H19N3OS/c1-2-38-40-34-19-12-20-37-39(34)41(38)35-27-29(23-26-36(35)42-37)28-21-24-33(25-22-28)43(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32;1-2-30-35-26-6-3-7-29-33(26)37(30)27-19-24(15-17-28(27)38-29)20-8-10-21(11-9-20)25-16-14-23-13-12-22-5-4-18-34-31(22)32(23)36-25;1-2-26-29-21-7-5-8-24-27(21)31(26)22-16-19(14-15-23(22)32-24)17-10-12-18(13-11-17)28-30-20-6-3-4-9-25(20)33-28/h3-27H,2H2,1H3;3-19H,2H2,1H3;3-16H,2H2,1H3.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene has a molecular weight of 1506.88 g/mol, XLogP of 22.50, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;[4-(15-ethyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)phenyl]-triphenylsilane;15-ethyl-4-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is sourced from PubChem (CID 158025327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).