3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile

C53H37N — CID 88588658

IUPAC3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(-c6cccc(C#N)c6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c6ccc3c4c56)cc21
InChIInChI=1S/C53H37N/c1-52(2)46-14-7-5-12-37(46)39-21-18-34(27-48(39)52)36-20-16-32-17-23-42-44(33-11-9-10-31(26-33)30-54)29-45(43-25-24-41(36)50(32)51(42)43)35-19-22-40-38-13-6-8-15-47(38)53(3,4)49(40)28-35/h5-29H,1-4H3
InChIKeyJAWICALELQGTKW-UHFFFAOYSA-N
MW687.89 g/mol
LogP14.07
Rot. Bonds3

About 3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile

3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile (PubChem CID 88588658) has the molecular formula C53H37N and a molecular weight of 687.89 g/mol. Its IUPAC name is 3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile
PubChem CID88588658
Molecular FormulaC53H37N
Molecular Weight687.89 g/mol
Exact Mass687.29
IUPAC Name3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(-c6cccc(C#N)c6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c6ccc3c4c56)cc21
InChIInChI=1S/C53H37N/c1-52(2)46-14-7-5-12-37(46)39-21-18-34(27-48(39)52)36-20-16-32-17-23-42-44(33-11-9-10-31(26-33)30-54)29-45(43-25-24-41(36)50(32)51(42)43)35-19-22-40-38-13-6-8-15-47(38)53(3,4)49(40)28-35/h5-29H,1-4H3
InChIKeyJAWICALELQGTKW-UHFFFAOYSA-N
XLogP14.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
CID 123383419
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
CID 89026938
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile
CID 89027078
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile?
The IUPAC name of 3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile (CID 88588658) is 3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile.
What is the SMILES notation for 3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile?
The canonical SMILES for 3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(-c6cccc(C#N)c6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c6ccc3c4c56)cc21.
What is the InChIKey of 3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile?
The InChIKey is JAWICALELQGTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N/c1-52(2)46-14-7-5-12-37(46)39-21-18-34(27-48(39)52)36-20-16-32-17-23-42-44(33-11-9-10-31(26-33)30-54)29-45(43-25-24-41(36)50(32)51(42)43)35-19-22-40-38-13-6-8-15-47(38)53(3,4)49(40)28-35/h5-29H,1-4H3.
What are the key properties of 3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile?
3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile has a molecular weight of 687.89 g/mol, XLogP of 14.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile is sourced from PubChem (CID 88588658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).