4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile

C52H30N4O2 — CID 155644742

IUPAC4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccccc7)c7ccc(C#N)cc7)ccc6cc5c3c24)cc1
InChIInChI=1S/C52H30N4O2/c1-54-38-16-22-42(23-17-38)56(40-10-6-3-7-11-40)44-21-15-35-29-46-50(31-37(35)27-44)58-48-25-24-47-51(52(46)48)45-28-34-14-20-43(26-36(34)30-49(45)57-47)55(39-8-4-2-5-9-39)41-18-12-33(32-53)13-19-41/h2-31H
InChIKeyOHTHPSZGGDHPBU-UHFFFAOYSA-N
MW742.84 g/mol
LogP15.15
Rot. Bonds6

About 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile

4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile (PubChem CID 155644742) has the molecular formula C52H30N4O2 and a molecular weight of 742.84 g/mol. Its IUPAC name is 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile
PubChem CID155644742
Molecular FormulaC52H30N4O2
Molecular Weight742.84 g/mol
Exact Mass742.24
IUPAC Name4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccccc7)c7ccc(C#N)cc7)ccc6cc5c3c24)cc1
InChIInChI=1S/C52H30N4O2/c1-54-38-16-22-42(23-17-38)56(40-10-6-3-7-11-40)44-21-15-35-29-46-50(31-37(35)27-44)58-48-25-24-47-51(52(46)48)45-28-34-14-20-43(26-36(34)30-49(45)57-47)55(39-8-4-2-5-9-39)41-18-12-33(32-53)13-19-41/h2-31H
InChIKeyOHTHPSZGGDHPBU-UHFFFAOYSA-N
XLogP15.15
TPSA60.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.84
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile?
The IUPAC name of 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile (CID 155644742) is 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile?
The canonical SMILES for 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccccc7)c7ccc(C#N)cc7)ccc6cc5c3c24)cc1.
What is the InChIKey of 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile?
The InChIKey is OHTHPSZGGDHPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4O2/c1-54-38-16-22-42(23-17-38)56(40-10-6-3-7-11-40)44-21-15-35-29-46-50(31-37(35)27-44)58-48-25-24-47-51(52(46)48)45-28-34-14-20-43(26-36(34)30-49(45)57-47)55(39-8-4-2-5-9-39)41-18-12-33(32-53)13-19-41/h2-31H.
What are the key properties of 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile?
4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile has a molecular weight of 742.84 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile is sourced from PubChem (CID 155644742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).