7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile

C34H25N — CID 89036215

IUPAC7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile
SMILESCC1(C)c2cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc2C2C=CC(C#N)=CC21
InChIInChI=1S/C34H25N/c1-34(2)32-17-21(20-35)11-14-28(32)29-16-13-23(18-33(29)34)30-19-31-24-8-4-3-7-22(24)12-15-27(31)25-9-5-6-10-26(25)30/h3-19,28,32H,1-2H3
InChIKeyZVFJHBSORAFNQZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP8.82
Rot. Bonds1

About 7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile

7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile (PubChem CID 89036215) has the molecular formula C34H25N and a molecular weight of 447.58 g/mol. Its IUPAC name is 7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile.

Molecular Properties

Compound Name7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile
PubChem CID89036215
Molecular FormulaC34H25N
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile
SMILESCC1(C)c2cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc2C2C=CC(C#N)=CC21
InChIInChI=1S/C34H25N/c1-34(2)32-17-21(20-35)11-14-28(32)29-16-13-23(18-33(29)34)30-19-31-24-8-4-3-7-22(24)12-15-27(31)25-9-5-6-10-26(25)30/h3-19,28,32H,1-2H3
InChIKeyZVFJHBSORAFNQZ-UHFFFAOYSA-N
XLogP8.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 58.82
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

25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 123959773
7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile
CID 155066069
6-chrysen-6-ylnaphthalene-2-carbonitrile
CID 89027108
6-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]chrysene
CID 58569084
6-[5-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]chrysene
CID 58569105
9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene
CID 91436051
N-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 157466743
6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene
CID 58511709
6-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]chrysene
CID 58569584
6-[4-(3-naphthalen-1-ylphenyl)phenyl]chrysene
CID 140792190
6,12-bis(9,9-dimethylfluoren-3-yl)-2-phenanthren-2-ylchrysene
CID 58511770
11-(7,7-dimethylbenzo[g]fluoren-9-yl)-14,14-dimethylheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24,26,28-tetradecaene
CID 171742700

Frequently Asked Questions

What is the IUPAC name of 7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile?
The IUPAC name of 7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile (CID 89036215) is 7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile.
What is the SMILES notation for 7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile?
The canonical SMILES for 7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile is CC1(C)c2cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc2C2C=CC(C#N)=CC21.
What is the InChIKey of 7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile?
The InChIKey is ZVFJHBSORAFNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N/c1-34(2)32-17-21(20-35)11-14-28(32)29-16-13-23(18-33(29)34)30-19-31-24-8-4-3-7-22(24)12-15-27(31)25-9-5-6-10-26(25)30/h3-19,28,32H,1-2H3.
What are the key properties of 7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile?
7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile has a molecular weight of 447.58 g/mol, XLogP of 8.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile is sourced from PubChem (CID 89036215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).