3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole

C22H23N — CID 170201440

IUPAC3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole
SMILESCCC(C)c1c(C)n(C)c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C22H23N/c1-5-14(2)20-15(3)23(4)22-19-13-9-7-11-17(19)16-10-6-8-12-18(16)21(20)22/h6-14H,5H2,1-4H3
InChIKeyVHKHKBOUJARMOA-UHFFFAOYSA-N
MW301.43 g/mol
LogP6.31
Rot. Bonds2

About 3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole

3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole (PubChem CID 170201440) has the molecular formula C22H23N and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole.

Molecular Properties

Compound Name3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole
PubChem CID170201440
Molecular FormulaC22H23N
Molecular Weight301.43 g/mol
Exact Mass301.18
IUPAC Name3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole
SMILESCCC(C)c1c(C)n(C)c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C22H23N/c1-5-14(2)20-15(3)23(4)22-19-13-9-7-11-17(19)16-10-6-8-12-18(16)21(20)22/h6-14H,5H2,1-4H3
InChIKeyVHKHKBOUJARMOA-UHFFFAOYSA-N
XLogP6.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 56.31
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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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole?
The IUPAC name of 3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole (CID 170201440) is 3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole.
What is the SMILES notation for 3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole?
The canonical SMILES for 3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole is CCC(C)c1c(C)n(C)c2c3ccccc3c3ccccc3c12.
What is the InChIKey of 3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole?
The InChIKey is VHKHKBOUJARMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N/c1-5-14(2)20-15(3)23(4)22-19-13-9-7-11-17(19)16-10-6-8-12-18(16)21(20)22/h6-14H,5H2,1-4H3.
What are the key properties of 3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole?
3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole has a molecular weight of 301.43 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,2-dimethylphenanthro[9,10-b]pyrrole is sourced from PubChem (CID 170201440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).