7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile

C39H25N3 — CID 126659246

IUPAC7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile
SMILESN#Cc1ccc2c(c1)c(C1C=CC=CN1)cc1c3cc4c(cc3c(C3C=CC=CN3)cc21)-c1cccc2cccc-4c12
InChIInChI=1S/C39H25N3/c40-22-23-13-14-25-28(17-23)35(37-11-1-3-15-41-37)21-33-29(25)20-36(38-12-2-4-16-42-38)34-19-31-27-10-6-8-24-7-5-9-26(39(24)27)30(31)18-32(33)34/h1-21,37-38,41-42H
InChIKeyGPDJHINHNVXUQE-UHFFFAOYSA-N
MW535.65 g/mol
LogP9.25
Rot. Bonds2

About 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile

7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile (PubChem CID 126659246) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile.

Molecular Properties

Compound Name7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile
PubChem CID126659246
Molecular FormulaC39H25N3
Molecular Weight535.65 g/mol
Exact Mass535.20
IUPAC Name7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile
SMILESN#Cc1ccc2c(c1)c(C1C=CC=CN1)cc1c3cc4c(cc3c(C3C=CC=CN3)cc21)-c1cccc2cccc-4c12
InChIInChI=1S/C39H25N3/c40-22-23-13-14-25-28(17-23)35(37-11-1-3-15-41-37)21-33-29(25)20-36(38-12-2-4-16-42-38)34-19-31-27-10-6-8-24-7-5-9-26(39(24)27)30(31)18-32(33)34/h1-21,37-38,41-42H
InChIKeyGPDJHINHNVXUQE-UHFFFAOYSA-N
XLogP9.25
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile?
The IUPAC name of 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile (CID 126659246) is 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile.
What is the SMILES notation for 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile?
The canonical SMILES for 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile is N#Cc1ccc2c(c1)c(C1C=CC=CN1)cc1c3cc4c(cc3c(C3C=CC=CN3)cc21)-c1cccc2cccc-4c12.
What is the InChIKey of 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile?
The InChIKey is GPDJHINHNVXUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c40-22-23-13-14-25-28(17-23)35(37-11-1-3-15-41-37)21-33-29(25)20-36(38-12-2-4-16-42-38)34-19-31-27-10-6-8-24-7-5-9-26(39(24)27)30(31)18-32(33)34/h1-21,37-38,41-42H.
What are the key properties of 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile?
7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile has a molecular weight of 535.65 g/mol, XLogP of 9.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis(1,2-dihydropyridin-2-yl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5,7,9,11,13,15,17,20,22,24(28),25-tetradecaene-10-carbonitrile is sourced from PubChem (CID 126659246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).