3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile

C47H25N — CID 121337086

IUPAC3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile
SMILESN#Cc1cc(-c2ccc3c(ccc4cc5c6c(cccc6c43)-c3ccccc3-5)c2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C47H25N/c48-26-27-21-34(24-35(22-27)36-18-15-30-12-11-28-5-3-6-29-16-20-41(36)46(30)44(28)29)31-17-19-37-32(23-31)13-14-33-25-43-39-8-2-1-7-38(39)40-9-4-10-42(45(33)37)47(40)43/h1-25H
InChIKeyWSGMHOHEBDRRFS-UHFFFAOYSA-N
MW603.72 g/mol
LogP12.90
Rot. Bonds2

About 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile

3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile (PubChem CID 121337086) has the molecular formula C47H25N and a molecular weight of 603.72 g/mol. Its IUPAC name is 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile.

Molecular Properties

Compound Name3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile
PubChem CID121337086
Molecular FormulaC47H25N
Molecular Weight603.72 g/mol
Exact Mass603.20
IUPAC Name3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile
SMILESN#Cc1cc(-c2ccc3c(ccc4cc5c6c(cccc6c43)-c3ccccc3-5)c2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C47H25N/c48-26-27-21-34(24-35(22-27)36-18-15-30-12-11-28-5-3-6-29-16-20-41(36)46(30)44(28)29)31-17-19-37-32(23-31)13-14-33-25-43-39-8-2-1-7-38(39)40-9-4-10-42(45(33)37)47(40)43/h1-25H
InChIKeyWSGMHOHEBDRRFS-UHFFFAOYSA-N
XLogP12.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile with MolForge

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Related Compounds

5-[6-(3-fluoranthen-3-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59524163
4-(6-fluoranthen-3-ylnaphthalen-2-yl)benzonitrile;3-[3-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]fluoranthene;4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 160995339
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
5-[7-(4-fluoranthen-3-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58544615
6-[4-(7-fluoranthen-3-ylnaphthalen-2-yl)phenyl]benzo[c]phenanthrene
CID 58544674
3-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoranthene
CID 59524105
4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile
CID 70847201
2-pyren-1-ylperylene
CID 91500760
3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile
CID 89027034
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
3-(6-phenanthren-9-ylnaphthalen-2-yl)fluoranthene
CID 123939461
6-[3-cyclopentyl-5-(6-fluoranthen-3-ylnaphthalen-2-yl)phenyl]benzo[c]phenanthrene
CID 59533044

Frequently Asked Questions

What is the IUPAC name of 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile?
The IUPAC name of 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile (CID 121337086) is 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile.
What is the SMILES notation for 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile?
The canonical SMILES for 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile is N#Cc1cc(-c2ccc3c(ccc4cc5c6c(cccc6c43)-c3ccccc3-5)c2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile?
The InChIKey is WSGMHOHEBDRRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N/c48-26-27-21-34(24-35(22-27)36-18-15-30-12-11-28-5-3-6-29-16-20-41(36)46(30)44(28)29)31-17-19-37-32(23-31)13-14-33-25-43-39-8-2-1-7-38(39)40-9-4-10-42(45(33)37)47(40)43/h1-25H.
What are the key properties of 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile?
3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile has a molecular weight of 603.72 g/mol, XLogP of 12.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hexacyclo[11.10.1.02,11.03,8.014,19.020,24]tetracosa-1,3(8),4,6,9,11,13(24),14,16,18,20,22-dodecaenyl)-5-pyren-1-ylbenzonitrile is sourced from PubChem (CID 121337086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).