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

C48H26N2 — CID 118267907

IUPAC3-[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
SMILESN#Cc1cccc(-c2cc3c4cc5c(cc4c(-c4cccc(C#N)c4)cc3c3ccccc23)-c2ccc(-c3ccccc3)c3cccc-5c23)c1
InChIInChI=1S/C48H26N2/c49-27-29-9-6-13-32(21-29)40-23-46-42(36-16-5-4-15-35(36)40)24-41(33-14-7-10-30(22-33)28-50)45-25-44-39-20-19-34(31-11-2-1-3-12-31)37-17-8-18-38(48(37)39)43(44)26-47(45)46/h1-26H
InChIKeyJGEOGMHATROLEN-UHFFFAOYSA-N
MW630.75 g/mol
LogP12.69
Rot. Bonds3

About 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

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 (PubChem CID 118267907) has the molecular formula C48H26N2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID118267907
Molecular FormulaC48H26N2
Molecular Weight630.75 g/mol
Exact Mass630.21
IUPAC Name3-[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
SMILESN#Cc1cccc(-c2cc3c4cc5c(cc4c(-c4cccc(C#N)c4)cc3c3ccccc23)-c2ccc(-c3ccccc3)c3cccc-5c23)c1
InChIInChI=1S/C48H26N2/c49-27-29-9-6-13-32(21-29)40-23-46-42(36-16-5-4-15-35(36)40)24-41(33-14-7-10-30(22-33)28-50)45-25-44-39-20-19-34(31-11-2-1-3-12-31)37-17-8-18-38(48(37)39)43(44)26-47(45)46/h1-26H
InChIKeyJGEOGMHATROLEN-UHFFFAOYSA-N
XLogP12.69
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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
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-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-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile
CID 89036160
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-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
CID 166868366
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
3-(2,4-diphenylbenzo[h]quinolin-6-yl)benzonitrile
CID 70959604
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-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile
CID 89257440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cccc(-c2cc3c4cc5c(cc4c(-c4cccc(C#N)c4)cc3c3ccccc23)-c2ccc(-c3ccccc3)c3cccc-5c23)c1.
What is the InChIKey of 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?
The InChIKey is JGEOGMHATROLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N2/c49-27-29-9-6-13-32(21-29)40-23-46-42(36-16-5-4-15-35(36)40)24-41(33-14-7-10-30(22-33)28-50)45-25-44-39-20-19-34(31-11-2-1-3-12-31)37-17-8-18-38(48(37)39)43(44)26-47(45)46/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 630.75 g/mol, XLogP of 12.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118267907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).