N-(anthracen-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide

C45H49N5O — CID 101040103

IUPACN-(anthracen-9-ylmethyl)-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)NCc2c3ccccc3cc3ccccc23)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C45H49N5O/c1-42(2)33-17-18-34(47-33)43(3,4)36-21-22-38(49-36)45(7,8)41-29(24-39(50-41)44(5,6)37-20-19-35(42)48-37)25-40(51)46-26-32-30-15-11-9-13-27(30)23-28-14-10-12-16-31(28)32/h9-24,47-50H,25-26H2,1-8H3,(H,46,51)
InChIKeyIXIFHNNLLYLURK-UHFFFAOYSA-N
MW675.92 g/mol
LogP9.78
Rot. Bonds4

About N-(anthracen-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide

N-(anthracen-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide (PubChem CID 101040103) has the molecular formula C45H49N5O and a molecular weight of 675.92 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide
PubChem CID101040103
Molecular FormulaC45H49N5O
Molecular Weight675.92 g/mol
Exact Mass675.39
IUPAC NameN-(anthracen-9-ylmethyl)-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)NCc2c3ccccc3cc3ccccc23)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C45H49N5O/c1-42(2)33-17-18-34(47-33)43(3,4)36-21-22-38(49-36)45(7,8)41-29(24-39(50-41)44(5,6)37-20-19-35(42)48-37)25-40(51)46-26-32-30-15-11-9-13-27(30)23-28-14-10-12-16-31(28)32/h9-24,47-50H,25-26H2,1-8H3,(H,46,51)
InChIKeyIXIFHNNLLYLURK-UHFFFAOYSA-N
XLogP9.78
TPSA92.26 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.92
LogP ≤ 59.78
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-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide?
The IUPAC name of N-(anthracen-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide (CID 101040103) is N-(anthracen-9-ylmethyl)-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-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide?
The canonical SMILES for N-(anthracen-9-ylmethyl)-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)NCc2c3ccccc3cc3ccccc23)C(C)(C)c2ccc1[nH]2.
What is the InChIKey of N-(anthracen-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide?
The InChIKey is IXIFHNNLLYLURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N5O/c1-42(2)33-17-18-34(47-33)43(3,4)36-21-22-38(49-36)45(7,8)41-29(24-39(50-41)44(5,6)37-20-19-35(42)48-37)25-40(51)46-26-32-30-15-11-9-13-27(30)23-28-14-10-12-16-31(28)32/h9-24,47-50H,25-26H2,1-8H3,(H,46,51).
What are the key properties of N-(anthracen-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide?
N-(anthracen-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide has a molecular weight of 675.92 g/mol, XLogP of 9.78, 4 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-2-(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin-2-yl)acetamide is sourced from PubChem (CID 101040103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).