N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide

C44H47N5O — CID 15433025

IUPACN-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2[nH]c(cc2CC(=O)Nc2cccc3cc4ccccc4cc23)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C44H47N5O/c1-41(2)32-16-17-33(46-32)42(3,4)35-20-21-37(48-35)44(7,8)40-29(24-38(49-40)43(5,6)36-19-18-34(41)47-36)25-39(50)45-31-15-11-14-28-22-26-12-9-10-13-27(26)23-30(28)31/h9-24,46-49H,25H2,1-8H3,(H,45,50)
InChIKeyZHKRVOJCRGDMAZ-UHFFFAOYSA-N
MW661.89 g/mol
LogP10.10
Rot. Bonds3

About N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide

N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide (PubChem CID 15433025) has the molecular formula C44H47N5O and a molecular weight of 661.89 g/mol. Its IUPAC name is N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide.

Molecular Properties

Compound NameN-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide
PubChem CID15433025
Molecular FormulaC44H47N5O
Molecular Weight661.89 g/mol
Exact Mass661.38
IUPAC NameN-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2[nH]c(cc2CC(=O)Nc2cccc3cc4ccccc4cc23)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C44H47N5O/c1-41(2)32-16-17-33(46-32)42(3,4)35-20-21-37(48-35)44(7,8)40-29(24-38(49-40)43(5,6)36-19-18-34(41)47-36)25-39(50)45-31-15-11-14-28-22-26-12-9-10-13-27(26)23-30(28)31/h9-24,46-49H,25H2,1-8H3,(H,45,50)
InChIKeyZHKRVOJCRGDMAZ-UHFFFAOYSA-N
XLogP10.10
TPSA92.26 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.89
LogP ≤ 510.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide?
The IUPAC name of N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide (CID 15433025) is N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide.
What is the SMILES notation for N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide?
The canonical SMILES for N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide is CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2[nH]c(cc2CC(=O)Nc2cccc3cc4ccccc4cc23)C(C)(C)c2ccc1[nH]2.
What is the InChIKey of N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide?
The InChIKey is ZHKRVOJCRGDMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N5O/c1-41(2)32-16-17-33(46-32)42(3,4)35-20-21-37(48-35)44(7,8)40-29(24-38(49-40)43(5,6)36-19-18-34(41)47-36)25-39(50)45-31-15-11-14-28-22-26-12-9-10-13-27(26)23-30(28)31/h9-24,46-49H,25H2,1-8H3,(H,45,50).
What are the key properties of N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide?
N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide has a molecular weight of 661.89 g/mol, XLogP of 10.10, 3 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-anthracen-1-yl-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide is sourced from PubChem (CID 15433025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).