4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile

C40H27N — CID 89027078

IUPAC4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4cc(-c5ccc(C#N)cc5)c5ccccc5c4c4ccccc34)cc21
InChIInChI=1S/C40H27N/c1-40(2)37-14-8-7-11-31(37)32-20-19-27(23-38(32)40)36-22-28-21-35(26-17-15-25(24-41)16-18-26)29-9-3-5-12-33(29)39(28)34-13-6-4-10-30(34)36/h3-23H,1-2H3
InChIKeyBIXBKSBVOGDJHL-UHFFFAOYSA-N
MW521.66 g/mol
LogP10.66
Rot. Bonds2

About 4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile

4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile (PubChem CID 89027078) has the molecular formula C40H27N and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile
PubChem CID89027078
Molecular FormulaC40H27N
Molecular Weight521.66 g/mol
Exact Mass521.21
IUPAC Name4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4cc(-c5ccc(C#N)cc5)c5ccccc5c4c4ccccc34)cc21
InChIInChI=1S/C40H27N/c1-40(2)37-14-8-7-11-31(37)32-20-19-27(23-38(32)40)36-22-28-21-35(26-17-15-25(24-41)16-18-26)29-9-3-5-12-33(29)39(28)34-13-6-4-10-30(34)36/h3-23H,1-2H3
InChIKeyBIXBKSBVOGDJHL-UHFFFAOYSA-N
XLogP10.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 510.66
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

8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-5-naphthalen-2-ylbenzo[c]phenanthrene
CID 59282421
5,8-bis[2-(9,9-dimethylfluoren-2-yl)phenyl]benzo[c]phenanthrene;5,8-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]benzo[c]phenanthrene;5,8-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]benzo[c]phenanthrene;5,8-bis[2-(4-phenylphenyl)phenyl]benzo[c]phenanthrene;5,8-bis[4-(4-phenylphenyl)phenyl]benzo[c]phenanthrene
CID 158517485
5-[4-(9,9-dimethylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 140710800
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479671
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
3-[3,6-bis(9,9-dimethylfluoren-2-yl)pyren-1-yl]benzonitrile
CID 88588658
4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
CID 89024618
3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
CID 89026938
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-12,12-dimethyl-15-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151610
8-(9,9-dimethylfluoren-3-yl)-5-naphthalen-1-ylbenzo[c]phenanthrene
CID 59282369
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146

Frequently Asked Questions

What is the IUPAC name of 4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile?
The IUPAC name of 4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile (CID 89027078) is 4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile.
What is the SMILES notation for 4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile?
The canonical SMILES for 4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3cc4cc(-c5ccc(C#N)cc5)c5ccccc5c4c4ccccc34)cc21.
What is the InChIKey of 4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile?
The InChIKey is BIXBKSBVOGDJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N/c1-40(2)37-14-8-7-11-31(37)32-20-19-27(23-38(32)40)36-22-28-21-35(26-17-15-25(24-41)16-18-26)29-9-3-5-12-33(29)39(28)34-13-6-4-10-30(34)36/h3-23H,1-2H3.
What are the key properties of 4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile?
4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile has a molecular weight of 521.66 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(9,9-dimethylfluoren-2-yl)benzo[c]phenanthren-8-yl]benzonitrile is sourced from PubChem (CID 89027078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).