(10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile

C16H11N — CID 76763878

IUPAC(10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile
SMILESN#CC1[C@@H]2[C@H]3c4cccc5cccc(c45)[C@H]3[C@H]12
InChIInChI=1S/C16H11N/c17-7-11-15-13-9-5-1-3-8-4-2-6-10(12(8)9)14(13)16(11)15/h1-6,11,13-16H/t11?,13-,14+,15+,16-
InChIKeyAOLHKABGRNDJLQ-VHKZYAGUSA-N
MW217.27 g/mol
LogP3.42
Rot. Bonds

About (10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile

(10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile (PubChem CID 76763878) has the molecular formula C16H11N and a molecular weight of 217.27 g/mol. Its IUPAC name is (10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile.

Molecular Properties

Compound Name(10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile
PubChem CID76763878
Molecular FormulaC16H11N
Molecular Weight217.27 g/mol
Exact Mass217.09
IUPAC Name(10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile
SMILESN#CC1[C@@H]2[C@H]3c4cccc5cccc(c45)[C@H]3[C@H]12
InChIInChI=1S/C16H11N/c17-7-11-15-13-9-5-1-3-8-4-2-6-10(12(8)9)14(13)16(11)15/h1-6,11,13-16H/t11?,13-,14+,15+,16-
InChIKeyAOLHKABGRNDJLQ-VHKZYAGUSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile?
The IUPAC name of (10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile (CID 76763878) is (10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile.
What is the SMILES notation for (10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile?
The canonical SMILES for (10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile is N#CC1[C@@H]2[C@H]3c4cccc5cccc(c45)[C@H]3[C@H]12.
What is the InChIKey of (10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile?
The InChIKey is AOLHKABGRNDJLQ-VHKZYAGUSA-N. The full InChI is InChI=1S/C16H11N/c17-7-11-15-13-9-5-1-3-8-4-2-6-10(12(8)9)14(13)16(11)15/h1-6,11,13-16H/t11?,13-,14+,15+,16-.
What are the key properties of (10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile?
(10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S,13R,14S)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carbonitrile is sourced from PubChem (CID 76763878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).