[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium

C32H25NO6 — CID 163149641

IUPAC[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c(CC3C=Cc4cc5[n-]ccc5c5cccc3c45)c(O)c(OC)c(O)c21
InChIInChI=1S/C32H24NO6/c1-38-32-29(36)23(31-28(30(32)37)25(35)15-26(39-31)16-7-9-19(34)10-8-16)13-17-5-6-18-14-24-21(11-12-33-24)22-4-2-3-20(17)27(18)22/h2-12,14,17,26,34H,13,15H2,1H3,(H2,35,36,37)/q-1/p+1
InChIKeyAXOZDGDELISTER-UHFFFAOYSA-O
MW519.55 g/mol
LogP5.85
Rot. Bonds4

About [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium

[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163149641) has the molecular formula C32H25NO6 and a molecular weight of 519.55 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

Compound Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium
PubChem CID163149641
Molecular FormulaC32H25NO6
Molecular Weight519.55 g/mol
Exact Mass519.17
IUPAC Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c(CC3C=Cc4cc5[n-]ccc5c5cccc3c45)c(O)c(OC)c(O)c21
InChIInChI=1S/C32H24NO6/c1-38-32-29(36)23(31-28(30(32)37)25(35)15-26(39-31)16-7-9-19(34)10-8-16)13-17-5-6-18-14-24-21(11-12-33-24)22-4-2-3-20(17)27(18)22/h2-12,14,17,26,34H,13,15H2,1H3,(H2,35,36,37)/q-1/p+1
InChIKeyAXOZDGDELISTER-UHFFFAOYSA-O
XLogP5.85
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-Trimethoxy-14-methyl-14-azatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2,4,6,12,15,17-heptaen-10-one
CID 71469540
7,17-Dihydroxy-8,16-dimethoxy-12-prop-2-enyl-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one
CID 59054087
12-Ethyl-7,17-dihydroxy-8,16-dimethoxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-3-one
CID 59054153
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1-methylindol-3-yl)methanone
CID 66552307
(2-Hydroxy-3,4,5-trimethoxyphenyl)-quinolin-6-ylmethanone
CID 122182218
(2-Hydroxy-3,4,5-trimethoxyphenyl)-(1-methylindol-4-yl)methanone
CID 122182221
(2-Hydroxy-3,4,5-trimethoxyphenyl)-(1-methylindol-5-yl)methanone
CID 122182222
8-Methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
CID 166625051
(2-Hydroxy-3,4,5-trimethoxyphenyl)-quinolin-4-ylmethanone
CID 122182220
5,7-Dihydroxy-6-[6-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]hexoxy]-2-phenylchromen-4-one
CID 137644293
(5,6-Dimethoxy-1-benzofuran-2-yl)-quinolin-6-ylmethanol
CID 134133591
5,6,7-Trimethoxy-2-[1-(2-methoxy-4-methylbenzoyl)indol-3-yl]chromen-4-one
CID 172443679

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
The IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163149641) is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium.
What is the SMILES notation for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
The canonical SMILES for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium is [H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c(CC3C=Cc4cc5[n-]ccc5c5cccc3c45)c(O)c(OC)c(O)c21.
What is the InChIKey of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
The InChIKey is AXOZDGDELISTER-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H24NO6/c1-38-32-29(36)23(31-28(30(32)37)25(35)15-26(39-31)16-7-9-19(34)10-8-16)13-17-5-6-18-14-24-21(11-12-33-24)22-4-2-3-20(17)27(18)22/h2-12,14,17,26,34H,13,15H2,1H3,(H2,35,36,37)/q-1/p+1.
What are the key properties of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 519.55 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4H-phenaleno[2,1-b]pyrrol-8-id-4-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163149641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).