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20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene

C37H23N3 — CID 90432112

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
SMILESc1cncc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3c3cc4ccccc4n35)c2)c1
InChIInChI=1S/C37H23N3/c1-5-16-33-25(9-1)20-35-29-14-3-2-13-28(29)31-21-36-32(22-37(31)40(33)35)30-15-4-6-17-34(30)39(36)27-12-7-10-24(19-27)26-11-8-18-38-23-26/h1-23H
InChIKeyHRAWAFPHZYUMOG-UHFFFAOYSA-N
MW509.61 g/mol
LogP9.56
Rot. Bonds2

About 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene

20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene (PubChem CID 90432112) has the molecular formula C37H23N3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene.

Molecular Properties

Compound Name20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
PubChem CID90432112
Molecular FormulaC37H23N3
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC Name20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
SMILESc1cncc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3c3cc4ccccc4n35)c2)c1
InChIInChI=1S/C37H23N3/c1-5-16-33-25(9-1)20-35-29-14-3-2-13-28(29)31-21-36-32(22-37(31)40(33)35)30-15-4-6-17-34(30)39(36)27-12-7-10-24(19-27)26-11-8-18-38-23-26/h1-23H
InChIKeyHRAWAFPHZYUMOG-UHFFFAOYSA-N
XLogP9.56
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The IUPAC name of 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene (CID 90432112) is 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene.
What is the SMILES notation for 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The canonical SMILES for 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene is c1cncc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3c3cc4ccccc4n35)c2)c1.
What is the InChIKey of 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The InChIKey is HRAWAFPHZYUMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3/c1-5-16-33-25(9-1)20-35-29-14-3-2-13-28(29)31-21-36-32(22-37(31)40(33)35)30-15-4-6-17-34(30)39(36)27-12-7-10-24(19-27)26-11-8-18-38-23-26/h1-23H.
What are the key properties of 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene has a molecular weight of 509.61 g/mol, XLogP of 9.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene is sourced from PubChem (CID 90432112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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