4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile

C47H27N3 — CID 126659196

IUPAC4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c4cc5c(cc4c(-c4ccc(C#N)cc4)cc3c3ccccc23)-c2cccc3c(C4=NCCC=C4)ccc-5c23)cc1
InChIInChI=1S/C47H27N3/c48-26-28-11-15-30(16-12-28)38-22-44-40(33-7-2-1-6-32(33)38)23-39(31-17-13-29(27-49)14-18-31)43-24-41-36-9-5-8-35-34(46-10-3-4-21-50-46)19-20-37(47(35)36)42(41)25-45(43)44/h1-3,5-20,22-25H,4,21H2
InChIKeyRNYVFYKHJFVAFE-UHFFFAOYSA-N
MW633.75 g/mol
LogP11.77
Rot. Bonds3

About 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile

4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile (PubChem CID 126659196) has the molecular formula C47H27N3 and a molecular weight of 633.75 g/mol. Its IUPAC name is 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile.

Molecular Properties

Compound Name4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile
PubChem CID126659196
Molecular FormulaC47H27N3
Molecular Weight633.75 g/mol
Exact Mass633.22
IUPAC Name4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c4cc5c(cc4c(-c4ccc(C#N)cc4)cc3c3ccccc23)-c2cccc3c(C4=NCCC=C4)ccc-5c23)cc1
InChIInChI=1S/C47H27N3/c48-26-28-11-15-30(16-12-28)38-22-44-40(33-7-2-1-6-32(33)38)23-39(31-17-13-29(27-49)14-18-31)43-24-41-36-9-5-8-35-34(46-10-3-4-21-50-46)19-20-37(47(35)36)42(41)25-45(43)44/h1-3,5-20,22-25H,4,21H2
InChIKeyRNYVFYKHJFVAFE-UHFFFAOYSA-N
XLogP11.77
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile with MolForge

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Related Compounds

3-[16-(3-cyanophenyl)-25-(4-cyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile
CID 118268022
4-[4-[7,16-bis(4-cyanophenyl)-23-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaenyl]-3,5-dimethylphenyl]benzonitrile
CID 118264576
4-[16-(4-cyano-2-methylphenyl)-25-(4-cyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile
CID 118264570
3-[16-(3-cyanophenyl)-23-phenyl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaenyl]benzonitrile
CID 118267907
7,16,23-triphenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
CID 123235344
4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
CID 148995684
4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile
CID 123275587
4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057072
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-phenanthren-9-ylbenzonitrile
CID 89027020

Frequently Asked Questions

What is the IUPAC name of 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile?
The IUPAC name of 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile (CID 126659196) is 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile.
What is the SMILES notation for 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile?
The canonical SMILES for 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile is N#Cc1ccc(-c2cc3c4cc5c(cc4c(-c4ccc(C#N)cc4)cc3c3ccccc23)-c2cccc3c(C4=NCCC=C4)ccc-5c23)cc1.
What is the InChIKey of 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile?
The InChIKey is RNYVFYKHJFVAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3/c48-26-28-11-15-30(16-12-28)38-22-44-40(33-7-2-1-6-32(33)38)23-39(31-17-13-29(27-49)14-18-31)43-24-41-36-9-5-8-35-34(46-10-3-4-21-50-46)19-20-37(47(35)36)42(41)25-45(43)44/h1-3,5-20,22-25H,4,21H2.
What are the key properties of 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile?
4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile has a molecular weight of 633.75 g/mol, XLogP of 11.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-(4-cyanophenyl)-25-(2,3-dihydropyridin-6-yl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile is sourced from PubChem (CID 126659196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).