(1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile

C21H17N — CID 101005942

IUPAC(1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
SMILESN#C[C@]12c3ccccc3-c3ccccc3C1C1C=CCCC12
InChIInChI=1S/C21H17N/c22-13-21-18-11-5-3-8-15(18)14-7-1-2-9-16(14)20(21)17-10-4-6-12-19(17)21/h1-5,7-11,17,19-20H,6,12H2/t17?,19?,20?,21-/m1/s1
InChIKeyDJUNMFRUKXJZLG-ZOZMAKRUSA-N
MW283.37 g/mol
LogP4.81
Rot. Bonds

About (1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile

(1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile (PubChem CID 101005942) has the molecular formula C21H17N and a molecular weight of 283.37 g/mol. Its IUPAC name is (1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile.

Molecular Properties

Compound Name(1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
PubChem CID101005942
Molecular FormulaC21H17N
Molecular Weight283.37 g/mol
Exact Mass283.14
IUPAC Name(1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
SMILESN#C[C@]12c3ccccc3-c3ccccc3C1C1C=CCCC12
InChIInChI=1S/C21H17N/c22-13-21-18-11-5-3-8-15(18)14-7-1-2-9-16(14)20(21)17-10-4-6-12-19(17)21/h1-5,7-11,17,19-20H,6,12H2/t17?,19?,20?,21-/m1/s1
InChIKeyDJUNMFRUKXJZLG-ZOZMAKRUSA-N
XLogP4.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,14R)-18,19-dihydroxypentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile
CID 10543356
(1R,14S,15S,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12,17-heptaene-1-carbonitrile
CID 139197794
(1S,6R)-spiro[bicyclo[4.2.0]oct-2-ene-8,9'-fluorene]-7-one
CID 134919081
tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile
CID 15701219
3-(9H-fluoren-9-yl)prop-2-enenitrile
CID 175423309
(4S,4aR,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
CID 102042103
(4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
CID 102042104
9,10-dihydrophenanthrene-9,10-dicarbonitrile
CID 13028861
spiro[cyclopropane-2,9'-fluorene]-1-carbonitrile
CID 19756098
1-(2-cyclopentylphenyl)cyclopropane-1-carbonitrile
CID 117047551
9-cyclopent-2-en-1-yl-1,9-dihydrofluoren-1-ide;dichlorozirconium
CID 173293563
4-cyano-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 154879025

Frequently Asked Questions

What is the IUPAC name of (1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile?
The IUPAC name of (1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile (CID 101005942) is (1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile.
What is the SMILES notation for (1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile?
The canonical SMILES for (1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile is N#C[C@]12c3ccccc3-c3ccccc3C1C1C=CCCC12.
What is the InChIKey of (1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile?
The InChIKey is DJUNMFRUKXJZLG-ZOZMAKRUSA-N. The full InChI is InChI=1S/C21H17N/c22-13-21-18-11-5-3-8-15(18)14-7-1-2-9-16(14)20(21)17-10-4-6-12-19(17)21/h1-5,7-11,17,19-20H,6,12H2/t17?,19?,20?,21-/m1/s1.
What are the key properties of (1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile?
(1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile has a molecular weight of 283.37 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-pentacyclo[12.6.0.02,7.08,13.015,20]icosa-2,4,6,8,10,12,16-heptaene-1-carbonitrile is sourced from PubChem (CID 101005942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).