7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole

C28H31N4+ — CID 156661731

IUPAC7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole
SMILES[CH2+]C1(C)CCCc2c(-c3cc(-c4n[nH]c5c4CCCC5(C)C)c4ccccc4c3)n[nH]c21
InChIInChI=1S/C28H31N4/c1-27(2)13-7-11-20-23(29-31-25(20)27)18-15-17-9-5-6-10-19(17)22(16-18)24-21-12-8-14-28(3,4)26(21)32-30-24/h5-6,9-10,15-16H,1,7-8,11-14H2,2-4H3,(H,29,31)(H,30,32)/q+1
InChIKeyLGOIVCLUYLTCKY-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.66
Rot. Bonds2

About 7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole

7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole (PubChem CID 156661731) has the molecular formula C28H31N4+ and a molecular weight of 423.58 g/mol. Its IUPAC name is 7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole.

Molecular Properties

Compound Name7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole
PubChem CID156661731
Molecular FormulaC28H31N4+
Molecular Weight423.58 g/mol
Exact Mass423.25
IUPAC Name7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole
SMILES[CH2+]C1(C)CCCc2c(-c3cc(-c4n[nH]c5c4CCCC5(C)C)c4ccccc4c3)n[nH]c21
InChIInChI=1S/C28H31N4/c1-27(2)13-7-11-20-23(29-31-25(20)27)18-15-17-9-5-6-10-19(17)22(16-18)24-21-12-8-14-28(3,4)26(21)32-30-24/h5-6,9-10,15-16H,1,7-8,11-14H2,2-4H3,(H,29,31)(H,30,32)/q+1
InChIKeyLGOIVCLUYLTCKY-UHFFFAOYSA-N
XLogP6.66
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole?
The IUPAC name of 7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole (CID 156661731) is 7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole.
What is the SMILES notation for 7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole?
The canonical SMILES for 7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole is [CH2+]C1(C)CCCc2c(-c3cc(-c4n[nH]c5c4CCCC5(C)C)c4ccccc4c3)n[nH]c21.
What is the InChIKey of 7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole?
The InChIKey is LGOIVCLUYLTCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N4/c1-27(2)13-7-11-20-23(29-31-25(20)27)18-15-17-9-5-6-10-19(17)22(16-18)24-21-12-8-14-28(3,4)26(21)32-30-24/h5-6,9-10,15-16H,1,7-8,11-14H2,2-4H3,(H,29,31)(H,30,32)/q+1.
What are the key properties of 7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole?
7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole has a molecular weight of 423.58 g/mol, XLogP of 6.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-[3-(7-methyl-7-methyl-1,4,5,6-tetrahydroindazol-3-yl)naphthalen-1-yl]-1,4,5,6-tetrahydroindazole is sourced from PubChem (CID 156661731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).