1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide

C46H48N2O2 — CID 87754027

IUPAC1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide
SMILESCC(C)c1cccc(C(C)C)c1-c1c(C(N)=O)c2cccc3c4cccc5cccc(c(c1-c1c(C(C)C)cccc1C(C)C)c23)c54.NC=O
InChIInChI=1S/C45H45NO.CH3NO/c1-24(2)29-16-11-17-30(25(3)4)38(29)43-41-35-22-10-15-28-14-9-20-33(37(28)35)34-21-13-23-36(40(34)41)42(45(46)47)44(43)39-31(26(5)6)18-12-19-32(39)27(7)8;2-1-3/h9-27H,1-8H3,(H2,46,47);1H,(H2,2,3)
InChIKeyOOUBHYYGVADVTP-UHFFFAOYSA-N
MW660.90 g/mol
LogP11.77
Rot. Bonds7

About 1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide

1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide (PubChem CID 87754027) has the molecular formula C46H48N2O2 and a molecular weight of 660.90 g/mol. Its IUPAC name is 1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide.

Molecular Properties

Compound Name1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide
PubChem CID87754027
Molecular FormulaC46H48N2O2
Molecular Weight660.90 g/mol
Exact Mass660.37
IUPAC Name1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide
SMILESCC(C)c1cccc(C(C)C)c1-c1c(C(N)=O)c2cccc3c4cccc5cccc(c(c1-c1c(C(C)C)cccc1C(C)C)c23)c54.NC=O
InChIInChI=1S/C45H45NO.CH3NO/c1-24(2)29-16-11-17-30(25(3)4)38(29)43-41-35-22-10-15-28-14-9-20-33(37(28)35)34-21-13-23-36(40(34)41)42(45(46)47)44(43)39-31(26(5)6)18-12-19-32(39)27(7)8;2-1-3/h9-27H,1-8H3,(H2,46,47);1H,(H2,2,3)
InChIKeyOOUBHYYGVADVTP-UHFFFAOYSA-N
XLogP11.77
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 511.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide?
The IUPAC name of 1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide (CID 87754027) is 1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide.
What is the SMILES notation for 1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide?
The canonical SMILES for 1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide is CC(C)c1cccc(C(C)C)c1-c1c(C(N)=O)c2cccc3c4cccc5cccc(c(c1-c1c(C(C)C)cccc1C(C)C)c23)c54.NC=O.
What is the InChIKey of 1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide?
The InChIKey is OOUBHYYGVADVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45NO.CH3NO/c1-24(2)29-16-11-17-30(25(3)4)38(29)43-41-35-22-10-15-28-14-9-20-33(37(28)35)34-21-13-23-36(40(34)41)42(45(46)47)44(43)39-31(26(5)6)18-12-19-32(39)27(7)8;2-1-3/h9-27H,1-8H3,(H2,46,47);1H,(H2,2,3).
What are the key properties of 1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide?
1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide has a molecular weight of 660.90 g/mol, XLogP of 11.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide is sourced from PubChem (CID 87754027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).