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

C51H29N3 — CID 118264570

IUPAC4-[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
SMILESCc1cc(C#N)ccc1-c1cc2c3cc4c(cc3c(-c3ccc(C#N)cc3C)cc2c2ccccc12)-c1cccc2c(-c3ccc(C#N)cc3)ccc-4c12
InChIInChI=1S/C51H29N3/c1-29-20-32(27-53)12-16-35(29)43-22-49-45(39-7-4-3-6-38(39)43)23-44(36-17-13-33(28-54)21-30(36)2)48-24-46-41-9-5-8-40-37(34-14-10-31(26-52)11-15-34)18-19-42(51(40)41)47(46)25-50(48)49/h3-25H,1-2H3
InChIKeyKOZCJVXOSSENGH-UHFFFAOYSA-N
MW683.81 g/mol
LogP13.18
Rot. Bonds3

About 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

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 (PubChem CID 118264570) has the molecular formula C51H29N3 and a molecular weight of 683.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118264570
Molecular FormulaC51H29N3
Molecular Weight683.81 g/mol
Exact Mass683.24
IUPAC Name4-[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
SMILESCc1cc(C#N)ccc1-c1cc2c3cc4c(cc3c(-c3ccc(C#N)cc3C)cc2c2ccccc12)-c1cccc2c(-c3ccc(C#N)cc3)ccc-4c12
InChIInChI=1S/C51H29N3/c1-29-20-32(27-53)12-16-35(29)43-22-49-45(39-7-4-3-6-38(39)43)23-44(36-17-13-33(28-54)21-30(36)2)48-24-46-41-9-5-8-40-37(34-14-10-31(26-52)11-15-34)18-19-42(51(40)41)47(46)25-50(48)49/h3-25H,1-2H3
InChIKeyKOZCJVXOSSENGH-UHFFFAOYSA-N
XLogP13.18
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-[4-[7,16-bis(4-cyanophenyl)-23-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]-3,5-dimethylphenyl]benzonitrile
CID 118264576
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-[7,25-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-[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
4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile
CID 145350838
7,16,23-triphenylheptacyclo[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-tetradecaene
CID 123235344
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
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
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-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#N)ccc1-c1cc2c3cc4c(cc3c(-c3ccc(C#N)cc3C)cc2c2ccccc12)-c1cccc2c(-c3ccc(C#N)cc3)ccc-4c12.
What is the InChIKey of 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?
The InChIKey is KOZCJVXOSSENGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3/c1-29-20-32(27-53)12-16-35(29)43-22-49-45(39-7-4-3-6-38(39)43)23-44(36-17-13-33(28-54)21-30(36)2)48-24-46-41-9-5-8-40-37(34-14-10-31(26-52)11-15-34)18-19-42(51(40)41)47(46)25-50(48)49/h3-25H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 683.81 g/mol, XLogP of 13.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118264570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).