4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile

C52H28F3N3 — CID 140681648

IUPAC4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1ccc(C#N)cc1C)cc1c3cc4c(cc3c(-c3ccc(C#N)cc3C)cc21)-c1cccc2c(-c3ccc(C(F)(F)F)cc3)ccc-4c12
InChIInChI=1S/C52H28F3N3/c1-28-19-30(26-56)7-14-35(28)43-23-49-45(38-16-13-34(58-3)21-42(38)43)22-44(36-15-8-31(27-57)20-29(36)2)48-24-46-40-6-4-5-39-37(32-9-11-33(12-10-32)52(53,54)55)17-18-41(51(39)40)47(46)25-50(48)49/h4-25H,1-2H3
InChIKeyACMPMOWPWMGDGH-UHFFFAOYSA-N
MW751.81 g/mol
LogP14.88
Rot. Bonds3

About 4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile

4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile (PubChem CID 140681648) has the molecular formula C52H28F3N3 and a molecular weight of 751.81 g/mol. Its IUPAC name is 4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile
PubChem CID140681648
Molecular FormulaC52H28F3N3
Molecular Weight751.81 g/mol
Exact Mass751.22
IUPAC Name4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1ccc(C#N)cc1C)cc1c3cc4c(cc3c(-c3ccc(C#N)cc3C)cc21)-c1cccc2c(-c3ccc(C(F)(F)F)cc3)ccc-4c12
InChIInChI=1S/C52H28F3N3/c1-28-19-30(26-56)7-14-35(28)43-23-49-45(38-16-13-34(58-3)21-42(38)43)22-44(36-15-8-31(27-57)20-29(36)2)48-24-46-40-6-4-5-39-37(32-9-11-33(12-10-32)52(53,54)55)17-18-41(51(39)40)47(46)25-50(48)49/h4-25H,1-2H3
InChIKeyACMPMOWPWMGDGH-UHFFFAOYSA-N
XLogP14.88
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.81
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile (CID 140681648) is 4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile is [C-]#[N+]c1ccc2c(c1)c(-c1ccc(C#N)cc1C)cc1c3cc4c(cc3c(-c3ccc(C#N)cc3C)cc21)-c1cccc2c(-c3ccc(C(F)(F)F)cc3)ccc-4c12.
What is the InChIKey of 4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile?
The InChIKey is ACMPMOWPWMGDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28F3N3/c1-28-19-30(26-56)7-14-35(28)43-23-49-45(38-16-13-34(58-3)21-42(38)43)22-44(36-15-8-31(27-57)20-29(36)2)48-24-46-40-6-4-5-39-37(32-9-11-33(12-10-32)52(53,54)55)17-18-41(51(39)40)47(46)25-50(48)49/h4-25H,1-2H3.
What are the key properties of 4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile?
4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile has a molecular weight of 751.81 g/mol, XLogP of 14.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-(4-cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile is sourced from PubChem (CID 140681648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).