3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one

C40H32N2O4 — CID 142252635

IUPAC3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3ccc4c5ccc(-c6cc7ccc8c(C)cccc8c7oc6=O)cc5n(C)c4c3)c(=O)oc2c1
InChIInChI=1S/C40H32N2O4/c1-5-42(6-2)28-14-10-26-18-33(39(43)45-37(26)22-28)24-11-16-30-31-17-12-25(21-36(31)41(4)35(30)20-24)34-19-27-13-15-29-23(3)8-7-9-32(29)38(27)46-40(34)44/h7-22H,5-6H2,1-4H3
InChIKeyOBVBDPFFBSDPPI-UHFFFAOYSA-N
MW604.71 g/mol
LogP9.19
Rot. Bonds5

About 3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one

3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one (PubChem CID 142252635) has the molecular formula C40H32N2O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is 3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one.

Molecular Properties

Compound Name3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one
PubChem CID142252635
Molecular FormulaC40H32N2O4
Molecular Weight604.71 g/mol
Exact Mass604.24
IUPAC Name3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3ccc4c5ccc(-c6cc7ccc8c(C)cccc8c7oc6=O)cc5n(C)c4c3)c(=O)oc2c1
InChIInChI=1S/C40H32N2O4/c1-5-42(6-2)28-14-10-26-18-33(39(43)45-37(26)22-28)24-11-16-30-31-17-12-25(21-36(31)41(4)35(30)20-24)34-19-27-13-15-29-23(3)8-7-9-32(29)38(27)46-40(34)44/h7-22H,5-6H2,1-4H3
InChIKeyOBVBDPFFBSDPPI-UHFFFAOYSA-N
XLogP9.19
TPSA68.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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7-(diethylamino)-3-[4-[6-[3-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one;2-[6-(3-oxobenzo[f]chromen-2-yl)-9-phenylcarbazol-3-yl]benzo[f]chromen-3-one;10,10,16,16-tetramethyl-5-[4-[9-phenyl-6-[3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)phenyl]carbazol-3-yl]phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 160752011

Frequently Asked Questions

What is the IUPAC name of 3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one?
The IUPAC name of 3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one (CID 142252635) is 3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one.
What is the SMILES notation for 3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one?
The canonical SMILES for 3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one is CCN(CC)c1ccc2cc(-c3ccc4c5ccc(-c6cc7ccc8c(C)cccc8c7oc6=O)cc5n(C)c4c3)c(=O)oc2c1.
What is the InChIKey of 3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one?
The InChIKey is OBVBDPFFBSDPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O4/c1-5-42(6-2)28-14-10-26-18-33(39(43)45-37(26)22-28)24-11-16-30-31-17-12-25(21-36(31)41(4)35(30)20-24)34-19-27-13-15-29-23(3)8-7-9-32(29)38(27)46-40(34)44/h7-22H,5-6H2,1-4H3.
What are the key properties of 3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one?
3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one has a molecular weight of 604.71 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[7-(diethylamino)-2-oxochromen-3-yl]-9-methylcarbazol-2-yl]-7-methylbenzo[h]chromen-2-one is sourced from PubChem (CID 142252635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).