2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile

C45H28N6 — CID 118397272

IUPAC2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5cc(C#N)ccn5)nc4)c4ccccc4c(-c4ccc(-c5cc(C#N)ccn5)nc4)c3cc21
InChIInChI=1S/C45H28N6/c1-45(2)37-10-6-5-7-31(37)34-21-35-36(22-38(34)45)44(30-12-14-40(51-26-30)42-20-28(24-47)16-18-49-42)33-9-4-3-8-32(33)43(35)29-11-13-39(50-25-29)41-19-27(23-46)15-17-48-41/h3-22,25-26H,1-2H3
InChIKeyUSPHBYJEWUGBDQ-UHFFFAOYSA-N
MW652.76 g/mol
LogP10.29
Rot. Bonds4

About 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile

2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile (PubChem CID 118397272) has the molecular formula C45H28N6 and a molecular weight of 652.76 g/mol. Its IUPAC name is 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile
PubChem CID118397272
Molecular FormulaC45H28N6
Molecular Weight652.76 g/mol
Exact Mass652.24
IUPAC Name2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5cc(C#N)ccn5)nc4)c4ccccc4c(-c4ccc(-c5cc(C#N)ccn5)nc4)c3cc21
InChIInChI=1S/C45H28N6/c1-45(2)37-10-6-5-7-31(37)34-21-35-36(22-38(34)45)44(30-12-14-40(51-26-30)42-20-28(24-47)16-18-49-42)33-9-4-3-8-32(33)43(35)29-11-13-39(50-25-29)41-19-27(23-46)15-17-48-41/h3-22,25-26H,1-2H3
InChIKeyUSPHBYJEWUGBDQ-UHFFFAOYSA-N
XLogP10.29
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile with MolForge

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Related Compounds

4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
CID 89024618
5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine
CID 58411776
3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
CID 89026938
2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile
CID 140768978
2-(9,9-dimethylfluoren-1-yl)-5-(10-phenylanthracen-9-yl)pyridine
CID 134531010
2-[5-(5,7,7-triphenylbenzo[g]fluoren-9-yl)-2-pyridinyl]pyridine-4-carbonitrile
CID 118397955
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine
CID 59195618
2-(9,9-dimethylfluoren-4-yl)-5-(10-phenylanthracen-9-yl)pyridine;ethane;prop-1-ene
CID 142353650
11-[6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-3-pyridinyl]benzo[f][1,10]phenanthroline
CID 121368521
2-[4-[14-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]imidazo[1,2-a]pyrimidine
CID 89178324
3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile
CID 167178488
2-[3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5-pyridin-2-ylphenyl]pyridine
CID 59195620

Frequently Asked Questions

What is the IUPAC name of 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile (CID 118397272) is 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile is CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5cc(C#N)ccn5)nc4)c4ccccc4c(-c4ccc(-c5cc(C#N)ccn5)nc4)c3cc21.
What is the InChIKey of 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile?
The InChIKey is USPHBYJEWUGBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N6/c1-45(2)37-10-6-5-7-31(37)34-21-35-36(22-38(34)45)44(30-12-14-40(51-26-30)42-20-28(24-47)16-18-49-42)33-9-4-3-8-32(33)43(35)29-11-13-39(50-25-29)41-19-27(23-46)15-17-48-41/h3-22,25-26H,1-2H3.
What are the key properties of 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile?
2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile has a molecular weight of 652.76 g/mol, XLogP of 10.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile is sourced from PubChem (CID 118397272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).