7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile

C39H23N3 — CID 126659248

IUPAC7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile
SMILESN#Cc1ccc2c(c1)c(C1=CCNC=C1)cc1c3cc4c(cc3c(-c3ccncc3)cc21)-c1cccc2cccc-4c12
InChIInChI=1S/C39H23N3/c40-22-23-7-8-27-32(17-23)30(24-9-13-41-14-10-24)19-37-33(27)18-31(25-11-15-42-16-12-25)36-20-34-28-5-1-3-26-4-2-6-29(39(26)28)35(34)21-38(36)37/h1-13,15-21,41H,14H2
InChIKeyILMUGLCIVFGPIR-UHFFFAOYSA-N
MW533.63 g/mol
LogP9.38
Rot. Bonds2

About 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile

7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile (PubChem CID 126659248) has the molecular formula C39H23N3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile.

Molecular Properties

Compound Name7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile
PubChem CID126659248
Molecular FormulaC39H23N3
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile
SMILESN#Cc1ccc2c(c1)c(C1=CCNC=C1)cc1c3cc4c(cc3c(-c3ccncc3)cc21)-c1cccc2cccc-4c12
InChIInChI=1S/C39H23N3/c40-22-23-7-8-27-32(17-23)30(24-9-13-41-14-10-24)19-37-33(27)18-31(25-11-15-42-16-12-25)36-20-34-28-5-1-3-26-4-2-6-29(39(26)28)35(34)21-38(36)37/h1-13,15-21,41H,14H2
InChIKeyILMUGLCIVFGPIR-UHFFFAOYSA-N
XLogP9.38
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile with MolForge

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Related Compounds

7,16-bis(2-cyanophenyl)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-tetradecaene-10-carbonitrile
CID 118267890
7,16-bis(4-cyano-2,6-dimethylphenyl)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-tetradecaene-10-carbonitrile
CID 118267415
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
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
4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile
CID 156630025
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
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
3-[27-(3-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzonitrile
CID 156667104
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
heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile
CID 88894255
4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile
CID 156667103
4-[12-(4-cyanophenyl)-2-(8-propan-2-ylnaphthalen-1-yl)chrysen-6-yl]benzonitrile
CID 118264597

Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile?
The IUPAC name of 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile (CID 126659248) is 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile.
What is the SMILES notation for 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile?
The canonical SMILES for 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile is N#Cc1ccc2c(c1)c(C1=CCNC=C1)cc1c3cc4c(cc3c(-c3ccncc3)cc21)-c1cccc2cccc-4c12.
What is the InChIKey of 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile?
The InChIKey is ILMUGLCIVFGPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3/c40-22-23-7-8-27-32(17-23)30(24-9-13-41-14-10-24)19-37-33(27)18-31(25-11-15-42-16-12-25)36-20-34-28-5-1-3-26-4-2-6-29(39(26)28)35(34)21-38(36)37/h1-13,15-21,41H,14H2.
What are the key properties of 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile?
7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile has a molecular weight of 533.63 g/mol, XLogP of 9.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-dihydropyridin-4-yl)-16-pyridin-4-ylheptacyclo[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-tetradecaene-10-carbonitrile is sourced from PubChem (CID 126659248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).