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

C44H20N4 — CID 156630025

IUPAC4-[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
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1cc2c3cc4c(cc3c(-c3ccc(C#N)cc3[N+]#[C-])cc2c2ccccc12)-c1cccc2cccc-4c12
InChIInChI=1S/C44H20N4/c1-47-42-17-25(23-45)13-15-30(42)34-19-39-35(29-10-4-3-9-28(29)34)20-36(31-16-14-26(24-46)18-43(31)48-2)40-21-37-32-11-5-7-27-8-6-12-33(44(27)32)38(37)22-41(39)40/h3-22H
InChIKeyPFCUGUPBJZBYPL-UHFFFAOYSA-N
MW604.67 g/mol
LogP12.13
Rot. Bonds2

About 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

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 (PubChem CID 156630025) has the molecular formula C44H20N4 and a molecular weight of 604.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID156630025
Molecular FormulaC44H20N4
Molecular Weight604.67 g/mol
Exact Mass604.17
IUPAC Name4-[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
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1cc2c3cc4c(cc3c(-c3ccc(C#N)cc3[N+]#[C-])cc2c2ccccc12)-c1cccc2cccc-4c12
InChIInChI=1S/C44H20N4/c1-47-42-17-25(23-45)13-15-30(42)34-19-39-35(29-10-4-3-9-28(29)34)20-36(31-16-14-26(24-46)18-43(31)48-2)40-21-37-32-11-5-7-27-8-6-12-33(44(27)32)38(37)22-41(39)40/h3-22H
InChIKeyPFCUGUPBJZBYPL-UHFFFAOYSA-N
XLogP12.13
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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
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-[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
7,16-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
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
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
2-[16-(2-isocyanophenyl)-25-pyridin-2-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 123608803
4-[7,25-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2,6-dimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile
CID 156667106
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
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-[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
4-[7,27-bis(4-cyano-2-methylphenyl)-32-(4-isocyano-2-methylphenyl)-14-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(38),12,14,16,18,20,22,24,27,29(37),30,32,34-nonadecaenyl]-3-methylbenzonitrile
CID 156667067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(C#N)ccc1-c1cc2c3cc4c(cc3c(-c3ccc(C#N)cc3[N+]#[C-])cc2c2ccccc12)-c1cccc2cccc-4c12.
What is the InChIKey of 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?
The InChIKey is PFCUGUPBJZBYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20N4/c1-47-42-17-25(23-45)13-15-30(42)34-19-39-35(29-10-4-3-9-28(29)34)20-36(31-16-14-26(24-46)18-43(31)48-2)40-21-37-32-11-5-7-27-8-6-12-33(44(27)32)38(37)22-41(39)40/h3-22H.
What are the key properties of 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?
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 has a molecular weight of 604.67 g/mol, XLogP of 12.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156630025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).