3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile

C34H28N4O6 — CID 162788079

IUPAC3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3c2ccc2c4c(ccc32)C(c2cccc(OC)c2OC)C(C#N)=C(N)O4)c1OC
InChIInChI=1S/C34H28N4O6/c1-39-25-9-5-7-19(31(25)41-3)27-21-13-11-18-17(29(21)43-33(37)23(27)15-35)12-14-22-28(24(16-36)34(38)44-30(18)22)20-8-6-10-26(40-2)32(20)42-4/h5-14,27-28H,37-38H2,1-4H3
InChIKeyHHACXICJPHPPHD-UHFFFAOYSA-N
MW588.62 g/mol
LogP5.31
Rot. Bonds6

About 3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile

3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile (PubChem CID 162788079) has the molecular formula C34H28N4O6 and a molecular weight of 588.62 g/mol. Its IUPAC name is 3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile.

Molecular Properties

Compound Name3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
PubChem CID162788079
Molecular FormulaC34H28N4O6
Molecular Weight588.62 g/mol
Exact Mass588.20
IUPAC Name3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3c2ccc2c4c(ccc32)C(c2cccc(OC)c2OC)C(C#N)=C(N)O4)c1OC
InChIInChI=1S/C34H28N4O6/c1-39-25-9-5-7-19(31(25)41-3)27-21-13-11-18-17(29(21)43-33(37)23(27)15-35)12-14-22-28(24(16-36)34(38)44-30(18)22)20-8-6-10-26(40-2)32(20)42-4/h5-14,27-28H,37-38H2,1-4H3
InChIKeyHHACXICJPHPPHD-UHFFFAOYSA-N
XLogP5.31
TPSA155.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348099
2-amino-4-(2,3-dimethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920236
(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 8613806
4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 139224540
6-amino-4-(2,3-dimethoxyphenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3353568
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 722166
2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839557
2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2840046
(4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile
CID 102222726
2-amino-4-(2,3-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888646
6-amino-4-(2,3-dimethoxyphenyl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3330478

Frequently Asked Questions

What is the IUPAC name of 3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile?
The IUPAC name of 3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile (CID 162788079) is 3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile.
What is the SMILES notation for 3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile?
The canonical SMILES for 3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile is COc1cccc(C2C(C#N)=C(N)Oc3c2ccc2c4c(ccc32)C(c2cccc(OC)c2OC)C(C#N)=C(N)O4)c1OC.
What is the InChIKey of 3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile?
The InChIKey is HHACXICJPHPPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O6/c1-39-25-9-5-7-19(31(25)41-3)27-21-13-11-18-17(29(21)43-33(37)23(27)15-35)12-14-22-28(24(16-36)34(38)44-30(18)22)20-8-6-10-26(40-2)32(20)42-4/h5-14,27-28H,37-38H2,1-4H3.
What are the key properties of 3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile?
3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile has a molecular weight of 588.62 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile is sourced from PubChem (CID 162788079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).