6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine

C60H44N2O2 — CID 129172885

IUPAC6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
SMILESCC(C)c1ccc(N(c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4ccccc45)cc3c3ccccc23)c2cccc3c4c(oc23)C=C=C=C4)cc1
InChIInChI=1S/C60H44N2O2/c1-37(2)39-27-31-41(32-28-39)61(53-23-13-21-49-47-19-9-11-25-57(47)63-59(49)53)55-35-51-44-16-6-8-18-46(44)56(36-52(51)43-15-5-7-17-45(43)55)62(42-33-29-40(30-34-42)38(3)4)54-24-14-22-50-48-20-10-12-26-58(48)64-60(50)54/h5-9,11,13-38H,1-4H3
InChIKeyILCWECDRQPZFEP-UHFFFAOYSA-N
MW825.02 g/mol
LogP17.77
Rot. Bonds8

About 6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine

6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine (PubChem CID 129172885) has the molecular formula C60H44N2O2 and a molecular weight of 825.02 g/mol. Its IUPAC name is 6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine.

Molecular Properties

Compound Name6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
PubChem CID129172885
Molecular FormulaC60H44N2O2
Molecular Weight825.02 g/mol
Exact Mass824.34
IUPAC Name6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
SMILESCC(C)c1ccc(N(c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4ccccc45)cc3c3ccccc23)c2cccc3c4c(oc23)C=C=C=C4)cc1
InChIInChI=1S/C60H44N2O2/c1-37(2)39-27-31-41(32-28-39)61(53-23-13-21-49-47-19-9-11-25-57(47)63-59(49)53)55-35-51-44-16-6-8-18-46(44)56(36-52(51)43-15-5-7-17-45(43)55)62(42-33-29-40(30-34-42)38(3)4)54-24-14-22-50-48-20-10-12-26-58(48)64-60(50)54/h5-9,11,13-38H,1-4H3
InChIKeyILCWECDRQPZFEP-UHFFFAOYSA-N
XLogP17.77
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?
The IUPAC name of 6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine (CID 129172885) is 6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine.
What is the SMILES notation for 6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?
The canonical SMILES for 6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine is CC(C)c1ccc(N(c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4ccccc45)cc3c3ccccc23)c2cccc3c4c(oc23)C=C=C=C4)cc1.
What is the InChIKey of 6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?
The InChIKey is ILCWECDRQPZFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2O2/c1-37(2)39-27-31-41(32-28-39)61(53-23-13-21-49-47-19-9-11-25-57(47)63-59(49)53)55-35-51-44-16-6-8-18-46(44)56(36-52(51)43-15-5-7-17-45(43)55)62(42-33-29-40(30-34-42)38(3)4)54-24-14-22-50-48-20-10-12-26-58(48)64-60(50)54/h5-9,11,13-38H,1-4H3.
What are the key properties of 6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?
6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine has a molecular weight of 825.02 g/mol, XLogP of 17.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-dibenzofuran-4-yl-12-N-dibenzofuran-4-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 129172885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).