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

C43H21N3 — CID 118267890

IUPAC7,16-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
SMILESN#Cc1ccc2c(c1)c(-c1ccccc1C#N)cc1c3cc4c(cc3c(-c3ccccc3C#N)cc21)-c1cccc2cccc-4c12
InChIInChI=1S/C43H21N3/c44-22-25-15-16-31-34(17-25)35(29-11-3-1-7-27(29)23-45)19-41-37(31)18-36(30-12-4-2-8-28(30)24-46)40-20-38-32-13-5-9-26-10-6-14-33(43(26)32)39(38)21-42(40)41/h1-21H
InChIKeyVIMAOGDNMDYOPD-UHFFFAOYSA-N
MW579.66 g/mol
LogP10.90
Rot. Bonds2

About 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

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 (PubChem CID 118267890) has the molecular formula C43H21N3 and a molecular weight of 579.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,16-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
PubChem CID118267890
Molecular FormulaC43H21N3
Molecular Weight579.66 g/mol
Exact Mass579.17
IUPAC Name7,16-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
SMILESN#Cc1ccc2c(c1)c(-c1ccccc1C#N)cc1c3cc4c(cc3c(-c3ccccc3C#N)cc21)-c1cccc2cccc-4c12
InChIInChI=1S/C43H21N3/c44-22-25-15-16-31-34(17-25)35(29-11-3-1-7-27(29)23-45)19-41-37(31)18-36(30-12-4-2-8-28(30)24-46)40-20-38-32-13-5-9-26-10-6-14-33(43(26)32)39(38)21-42(40)41/h1-21H
InChIKeyVIMAOGDNMDYOPD-UHFFFAOYSA-N
XLogP10.90
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
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
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-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
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-[25-(4-cyano-2-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]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-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]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-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(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile
CID 158369524
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
12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile
CID 118400610
4-[16-(4-cyano-2-methylphenyl)-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]-3-methylbenzonitrile
CID 118264570
7,25-bis(2-fluorophenyl)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-nonadecaene
CID 58471039
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc2c(c1)c(-c1ccccc1C#N)cc1c3cc4c(cc3c(-c3ccccc3C#N)cc21)-c1cccc2cccc-4c12.
What is the InChIKey of 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?
The InChIKey is VIMAOGDNMDYOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21N3/c44-22-25-15-16-31-34(17-25)35(29-11-3-1-7-27(29)23-45)19-41-37(31)18-36(30-12-4-2-8-28(30)24-46)40-20-38-32-13-5-9-26-10-6-14-33(43(26)32)39(38)21-42(40)41/h1-21H.
What are the key properties of 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?
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 has a molecular weight of 579.66 g/mol, XLogP of 10.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118267890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).