2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile

C26H17Br2N5O — CID 54581657

IUPAC2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile
SMILESN#CCN1C2=C(C(c3ccc(Br)cc3)Oc3ccccc32)C(c2ccc(Br)cc2)n2ncnc21
InChIInChI=1S/C26H17Br2N5O/c27-18-9-5-16(6-10-18)23-22-24(32(14-13-29)26-30-15-31-33(23)26)20-3-1-2-4-21(20)34-25(22)17-7-11-19(28)12-8-17/h1-12,15,23,25H,14H2
InChIKeyPESICKVWBWUCSG-UHFFFAOYSA-N
MW575.26 g/mol
LogP6.28
Rot. Bonds3

About 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile

2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile (PubChem CID 54581657) has the molecular formula C26H17Br2N5O and a molecular weight of 575.26 g/mol. Its IUPAC name is 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile.

Molecular Properties

Compound Name2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile
PubChem CID54581657
Molecular FormulaC26H17Br2N5O
Molecular Weight575.26 g/mol
Exact Mass572.98
IUPAC Name2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile
SMILESN#CCN1C2=C(C(c3ccc(Br)cc3)Oc3ccccc32)C(c2ccc(Br)cc2)n2ncnc21
InChIInChI=1S/C26H17Br2N5O/c27-18-9-5-16(6-10-18)23-22-24(32(14-13-29)26-30-15-31-33(23)26)20-3-1-2-4-21(20)34-25(22)17-7-11-19(28)12-8-17/h1-12,15,23,25H,14H2
InChIKeyPESICKVWBWUCSG-UHFFFAOYSA-N
XLogP6.28
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.26
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile?
The IUPAC name of 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile (CID 54581657) is 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile.
What is the SMILES notation for 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile?
The canonical SMILES for 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile is N#CCN1C2=C(C(c3ccc(Br)cc3)Oc3ccccc32)C(c2ccc(Br)cc2)n2ncnc21.
What is the InChIKey of 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile?
The InChIKey is PESICKVWBWUCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Br2N5O/c27-18-9-5-16(6-10-18)23-22-24(32(14-13-29)26-30-15-31-33(23)26)20-3-1-2-4-21(20)34-25(22)17-7-11-19(28)12-8-17/h1-12,15,23,25H,14H2.
What are the key properties of 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile?
2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile has a molecular weight of 575.26 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,11-bis(4-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-17-yl]acetonitrile is sourced from PubChem (CID 54581657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).