2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione

C44H52N2O2 — CID 166096622

IUPAC2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione
SMILESCC(C)c1cc(C(C)C)c(-c2ccc3c(c2)c(=O)n2c(=O)c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)ccc4n32)c(C(C)C)c1
InChIInChI=1S/C44H52N2O2/c1-23(2)31-19-33(25(5)6)41(34(20-31)26(7)8)29-13-15-39-37(17-29)43(47)46-44(48)38-18-30(14-16-40(38)45(39)46)42-35(27(9)10)21-32(24(3)4)22-36(42)28(11)12/h13-28H,1-12H3
InChIKeyHAQOUCJTHOKUCF-UHFFFAOYSA-N
MW640.91 g/mol
LogP11.58
Rot. Bonds8

About 2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione

2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione (PubChem CID 166096622) has the molecular formula C44H52N2O2 and a molecular weight of 640.91 g/mol. Its IUPAC name is 2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione.

Molecular Properties

Compound Name2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione
PubChem CID166096622
Molecular FormulaC44H52N2O2
Molecular Weight640.91 g/mol
Exact Mass640.40
IUPAC Name2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione
SMILESCC(C)c1cc(C(C)C)c(-c2ccc3c(c2)c(=O)n2c(=O)c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)ccc4n32)c(C(C)C)c1
InChIInChI=1S/C44H52N2O2/c1-23(2)31-19-33(25(5)6)41(34(20-31)26(7)8)29-13-15-39-37(17-29)43(47)46-44(48)38-18-30(14-16-40(38)45(39)46)42-35(27(9)10)21-32(24(3)4)22-36(42)28(11)12/h13-28H,1-12H3
InChIKeyHAQOUCJTHOKUCF-UHFFFAOYSA-N
XLogP11.58
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione?
The IUPAC name of 2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione (CID 166096622) is 2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione.
What is the SMILES notation for 2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione?
The canonical SMILES for 2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione is CC(C)c1cc(C(C)C)c(-c2ccc3c(c2)c(=O)n2c(=O)c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)ccc4n32)c(C(C)C)c1.
What is the InChIKey of 2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione?
The InChIKey is HAQOUCJTHOKUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2O2/c1-23(2)31-19-33(25(5)6)41(34(20-31)26(7)8)29-13-15-39-37(17-29)43(47)46-44(48)38-18-30(14-16-40(38)45(39)46)42-35(27(9)10)21-32(24(3)4)22-36(42)28(11)12/h13-28H,1-12H3.
What are the key properties of 2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione?
2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione has a molecular weight of 640.91 g/mol, XLogP of 11.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione is sourced from PubChem (CID 166096622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).