11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile

C39H23ClN2O — CID 177440219

IUPAC11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-c2ccccc2)c2[nH]c3cc(Cl)cc4c(-c5ccccc5)c(-c5ccccc5)oc1c2c34
InChIInChI=1S/C39H23ClN2O/c40-28-21-29-33(25-15-7-2-8-16-25)38(27-19-11-4-12-20-27)43-39-30(23-41)32(24-13-5-1-6-14-24)34(26-17-9-3-10-18-26)37-36(39)35(29)31(22-28)42-37/h1-22,42H
InChIKeyVMLPEJKBSQWELX-UHFFFAOYSA-N
MW571.08 g/mol
LogP11.26
Rot. Bonds4

About 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile

11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile (PubChem CID 177440219) has the molecular formula C39H23ClN2O and a molecular weight of 571.08 g/mol. Its IUPAC name is 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile.

Molecular Properties

Compound Name11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile
PubChem CID177440219
Molecular FormulaC39H23ClN2O
Molecular Weight571.08 g/mol
Exact Mass570.15
IUPAC Name11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-c2ccccc2)c2[nH]c3cc(Cl)cc4c(-c5ccccc5)c(-c5ccccc5)oc1c2c34
InChIInChI=1S/C39H23ClN2O/c40-28-21-29-33(25-15-7-2-8-16-25)38(27-19-11-4-12-20-27)43-39-30(23-41)32(24-13-5-1-6-14-24)34(26-17-9-3-10-18-26)37-36(39)35(29)31(22-28)42-37/h1-22,42H
InChIKeyVMLPEJKBSQWELX-UHFFFAOYSA-N
XLogP11.26
TPSA52.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile?
The IUPAC name of 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile (CID 177440219) is 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile.
What is the SMILES notation for 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile?
The canonical SMILES for 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile is N#Cc1c(-c2ccccc2)c(-c2ccccc2)c2[nH]c3cc(Cl)cc4c(-c5ccccc5)c(-c5ccccc5)oc1c2c34.
What is the InChIKey of 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile?
The InChIKey is VMLPEJKBSQWELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23ClN2O/c40-28-21-29-33(25-15-7-2-8-16-25)38(27-19-11-4-12-20-27)43-39-30(23-41)32(24-13-5-1-6-14-24)34(26-17-9-3-10-18-26)37-36(39)35(29)31(22-28)42-37/h1-22,42H.
What are the key properties of 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile?
11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile has a molecular weight of 571.08 g/mol, XLogP of 11.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-2,3,7,8-tetraphenyl-6-oxa-16-azatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),7,9(14),10,12-heptaene-4-carbonitrile is sourced from PubChem (CID 177440219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).