2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile

C24H15N — CID 90697967

IUPAC2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile
SMILESN#CCc1ccc2c(ccc3cc4ccc5ccccc5c4cc32)c1
InChIInChI=1S/C24H15N/c25-12-11-16-5-10-22-18(13-16)8-9-20-14-19-7-6-17-3-1-2-4-21(17)23(19)15-24(20)22/h1-10,13-15H,11H2
InChIKeyBFEUNBOYRPEVLZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP6.37
Rot. Bonds1

About 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile

2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile (PubChem CID 90697967) has the molecular formula C24H15N and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile.

Molecular Properties

Compound Name2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile
PubChem CID90697967
Molecular FormulaC24H15N
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile
SMILESN#CCc1ccc2c(ccc3cc4ccc5ccccc5c4cc32)c1
InChIInChI=1S/C24H15N/c25-12-11-16-5-10-22-18(13-16)8-9-20-14-19-7-6-17-3-1-2-4-21(17)23(19)15-24(20)22/h1-10,13-15H,11H2
InChIKeyBFEUNBOYRPEVLZ-UHFFFAOYSA-N
XLogP6.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile with MolForge

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Related Compounds

heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
2-(4-aminonaphthalen-2-yl)acetonitrile
CID 118802248
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
naphtho[1,2-b]phenanthrene
CID 5889
benzo[a]anthracene;formonitrile
CID 155409375
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
CID 157090523
CID 157090523
benzo[a]anthracene;hydrobromide
CID 159787028
2-(phenanthren-9-ylmethyl)phenanthrene
CID 161235111

Frequently Asked Questions

What is the IUPAC name of 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile?
The IUPAC name of 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile (CID 90697967) is 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile.
What is the SMILES notation for 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile?
The canonical SMILES for 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile is N#CCc1ccc2c(ccc3cc4ccc5ccccc5c4cc32)c1.
What is the InChIKey of 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile?
The InChIKey is BFEUNBOYRPEVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N/c25-12-11-16-5-10-22-18(13-16)8-9-20-14-19-7-6-17-3-1-2-4-21(17)23(19)15-24(20)22/h1-10,13-15H,11H2.
What are the key properties of 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile?
2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile has a molecular weight of 317.39 g/mol, XLogP of 6.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile is sourced from PubChem (CID 90697967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).