CID 172510893

C45H44N3O3 — CID 172510893

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)Oc1cccc4c1N3c1c(cccc1O2)O4
InChIInChI=1S/C45H44N3O3/c1-25(2)30-13-9-14-31(26(3)4)40(30)46-21-22-47(41-32(27(5)6)15-10-16-33(41)28(7)8)45(46)29-23-38-44-39(24-29)51-37-20-12-18-35-43(37)48(44)42-34(49-35)17-11-19-36(42)50-38/h9-28H,1-8H3
InChIKeyQAJDRJPEYWTJGU-UHFFFAOYSA-N
MW674.87 g/mol
LogP13.30
Rot. Bonds7

About CID 172510893

CID 172510893 (PubChem CID 172510893) has the molecular formula C45H44N3O3 and a molecular weight of 674.87 g/mol.

Molecular Properties

Compound NameCID 172510893
PubChem CID172510893
Molecular FormulaC45H44N3O3
Molecular Weight674.87 g/mol
Exact Mass674.34
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)Oc1cccc4c1N3c1c(cccc1O2)O4
InChIInChI=1S/C45H44N3O3/c1-25(2)30-13-9-14-31(26(3)4)40(30)46-21-22-47(41-32(27(5)6)15-10-16-33(41)28(7)8)45(46)29-23-38-44-39(24-29)51-37-20-12-18-35-43(37)48(44)42-34(49-35)17-11-19-36(42)50-38/h9-28H,1-8H3
InChIKeyQAJDRJPEYWTJGU-UHFFFAOYSA-N
XLogP13.30
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 172510653
CID 172510653
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CID 172510821
CID 172510780
CID 172510780
CID 172510768
CID 172510768
CID 172510816
CID 172510816
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-iodosilyl]-iodosilane
CID 177492697
bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl]-diiodogermane
CID 177405397
1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one
CID 46189622
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-(3-methylbut-2-enylidene)imidazole
CID 46189436
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757
2-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-1,3,2-benzoxazaborole
CID 166020341
[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]methyl-diphenylphosphaniumyl]boranuide
CID 139168157

Frequently Asked Questions

What is the IUPAC name of CID 172510893?
The IUPAC name of CID 172510893 (CID 172510893) is not available.
What is the SMILES notation for CID 172510893?
The canonical SMILES for CID 172510893 is CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)Oc1cccc4c1N3c1c(cccc1O2)O4.
What is the InChIKey of CID 172510893?
The InChIKey is QAJDRJPEYWTJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N3O3/c1-25(2)30-13-9-14-31(26(3)4)40(30)46-21-22-47(41-32(27(5)6)15-10-16-33(41)28(7)8)45(46)29-23-38-44-39(24-29)51-37-20-12-18-35-43(37)48(44)42-34(49-35)17-11-19-36(42)50-38/h9-28H,1-8H3.
What are the key properties of CID 172510893?
CID 172510893 has a molecular weight of 674.87 g/mol, XLogP of 13.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172510893 is sourced from PubChem (CID 172510893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).