CID 172510653

C46H46N3O4 — CID 172510653

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1CCC(=O)N(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)Oc1cccc4c1N3c1c(cccc1O2)O4
InChIInChI=1S/C46H46N3O4/c1-25(2)30-13-9-14-31(26(3)4)41(30)47-22-21-40(50)48(42-32(27(5)6)15-10-16-33(42)28(7)8)46(47)29-23-38-45-39(24-29)53-37-20-12-18-35-44(37)49(45)43-34(51-35)17-11-19-36(43)52-38/h9-20,23-28H,21-22H2,1-8H3
InChIKeyYCNOCNBCWQPHKP-UHFFFAOYSA-N
MW704.89 g/mol
LogP12.75
Rot. Bonds7

About CID 172510653

CID 172510653 (PubChem CID 172510653) has the molecular formula C46H46N3O4 and a molecular weight of 704.89 g/mol.

Molecular Properties

Compound NameCID 172510653
PubChem CID172510653
Molecular FormulaC46H46N3O4
Molecular Weight704.89 g/mol
Exact Mass704.35
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1CCC(=O)N(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)Oc1cccc4c1N3c1c(cccc1O2)O4
InChIInChI=1S/C46H46N3O4/c1-25(2)30-13-9-14-31(26(3)4)41(30)47-22-21-40(50)48(42-32(27(5)6)15-10-16-33(42)28(7)8)46(47)29-23-38-45-39(24-29)53-37-20-12-18-35-44(37)49(45)43-34(51-35)17-11-19-36(43)52-38/h9-20,23-28H,21-22H2,1-8H3
InChIKeyYCNOCNBCWQPHKP-UHFFFAOYSA-N
XLogP12.75
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.89
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 172510893
CID 172510893
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidine-2-selone
CID 102228013
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
CID 59439597
CID 172510862
CID 172510862
CID 172510816
CID 172510816
1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708084
CID 172510780
CID 172510780
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669679
2,3,9,10-tetrabromo-6,13-bis[2,6-di(propan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 23652064
5-propan-2-yl-2,3-dihydrochromen-4-one
CID 131424256
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946

Frequently Asked Questions

What is the IUPAC name of CID 172510653?
The IUPAC name of CID 172510653 (CID 172510653) is not available.
What is the SMILES notation for CID 172510653?
The canonical SMILES for CID 172510653 is CC(C)c1cccc(C(C)C)c1N1CCC(=O)N(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)Oc1cccc4c1N3c1c(cccc1O2)O4.
What is the InChIKey of CID 172510653?
The InChIKey is YCNOCNBCWQPHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N3O4/c1-25(2)30-13-9-14-31(26(3)4)41(30)47-22-21-40(50)48(42-32(27(5)6)15-10-16-33(42)28(7)8)46(47)29-23-38-45-39(24-29)53-37-20-12-18-35-44(37)49(45)43-34(51-35)17-11-19-36(43)52-38/h9-20,23-28H,21-22H2,1-8H3.
What are the key properties of CID 172510653?
CID 172510653 has a molecular weight of 704.89 g/mol, XLogP of 12.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172510653 is sourced from PubChem (CID 172510653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).