1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione

C44H42N4O3 — CID 101053700

IUPAC1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2[nH]c(cc2C#Cc2ccc(O)c3c2C(=O)c2ccccc2C3=O)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C44H42N4O3/c1-41(2)29-17-18-30(45-29)42(3,4)32-21-22-34(47-32)44(7,8)40-25(23-35(48-40)43(5,6)33-20-19-31(41)46-33)14-13-24-15-16-28(49)37-36(24)38(50)26-11-9-10-12-27(26)39(37)51/h9-12,15-23,45-49H,1-8H3
InChIKeyQOOALRVQAPPNDG-UHFFFAOYSA-N
MW674.85 g/mol
LogP8.50
Rot. Bonds

About 1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione

1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione (PubChem CID 101053700) has the molecular formula C44H42N4O3 and a molecular weight of 674.85 g/mol. Its IUPAC name is 1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione
PubChem CID101053700
Molecular FormulaC44H42N4O3
Molecular Weight674.85 g/mol
Exact Mass674.33
IUPAC Name1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2[nH]c(cc2C#Cc2ccc(O)c3c2C(=O)c2ccccc2C3=O)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C44H42N4O3/c1-41(2)29-17-18-30(45-29)42(3,4)32-21-22-34(47-32)44(7,8)40-25(23-35(48-40)43(5,6)33-20-19-31(41)46-33)14-13-24-15-16-28(49)37-36(24)38(50)26-11-9-10-12-27(26)39(37)51/h9-12,15-23,45-49H,1-8H3
InChIKeyQOOALRVQAPPNDG-UHFFFAOYSA-N
XLogP8.50
TPSA117.53 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 58.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin
CID 15471419
2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 102085393
2-hydroxy-1-phenylfluoren-9-one
CID 162516784
1-hydroxy-6,6-dimethyl-5H-benzo[b]carbazol-11-one
CID 165163286
1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
CID 154257924
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
CID 23623883
2-(2,5-dihydroxyphenyl)-N-[4-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 154128556
2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane
CID 70538412
N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide
CID 15433025
1-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
CID 135183207
1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione
CID 10247608
1,4-bis[(2,5-dihydroxyphenyl)methylamino]anthracene-9,10-dione
CID 154095434

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione (CID 101053700) is 1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione is CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2[nH]c(cc2C#Cc2ccc(O)c3c2C(=O)c2ccccc2C3=O)C(C)(C)c2ccc1[nH]2.
What is the InChIKey of 1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione?
The InChIKey is QOOALRVQAPPNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O3/c1-41(2)29-17-18-30(45-29)42(3,4)32-21-22-34(47-32)44(7,8)40-25(23-35(48-40)43(5,6)33-20-19-31(41)46-33)14-13-24-15-16-28(49)37-36(24)38(50)26-11-9-10-12-27(26)39(37)51/h9-12,15-23,45-49H,1-8H3.
What are the key properties of 1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione?
1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione has a molecular weight of 674.85 g/mol, XLogP of 8.50, 0 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethynyl]anthracene-9,10-dione is sourced from PubChem (CID 101053700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).