1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile

C22H21N — CID 174721362

IUPAC1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile
SMILESCC1=C(C#N)Cc2c(ccc3c2CCc2ccccc2-3)C1(C)C
InChIInChI=1S/C22H21N/c1-14-16(13-23)12-20-19-9-8-15-6-4-5-7-17(15)18(19)10-11-21(20)22(14,2)3/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyRSNHZKHCMIOJNT-UHFFFAOYSA-N
MW299.42 g/mol
LogP5.13
Rot. Bonds

About 1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile

1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile (PubChem CID 174721362) has the molecular formula C22H21N and a molecular weight of 299.42 g/mol. Its IUPAC name is 1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile.

Molecular Properties

Compound Name1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile
PubChem CID174721362
Molecular FormulaC22H21N
Molecular Weight299.42 g/mol
Exact Mass299.17
IUPAC Name1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile
SMILESCC1=C(C#N)Cc2c(ccc3c2CCc2ccccc2-3)C1(C)C
InChIInChI=1S/C22H21N/c1-14-16(13-23)12-20-19-9-8-15-6-4-5-7-17(15)18(19)10-11-21(20)22(14,2)3/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyRSNHZKHCMIOJNT-UHFFFAOYSA-N
XLogP5.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile?
The IUPAC name of 1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile (CID 174721362) is 1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile.
What is the SMILES notation for 1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile?
The canonical SMILES for 1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile is CC1=C(C#N)Cc2c(ccc3c2CCc2ccccc2-3)C1(C)C.
What is the InChIKey of 1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile?
The InChIKey is RSNHZKHCMIOJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N/c1-14-16(13-23)12-20-19-9-8-15-6-4-5-7-17(15)18(19)10-11-21(20)22(14,2)3/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of 1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile?
1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile has a molecular weight of 299.42 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-5,6-dihydro-4H-chrysene-3-carbonitrile is sourced from PubChem (CID 174721362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).