bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate

C66H52N8O2 — CID 174843789

IUPACbis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCOC(=O)CCC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C26H24O2.2C20H14N4/c1-2-28-26(27)18-17-25(23-15-7-11-19-9-3-5-13-21(19)23)24-16-8-12-20-10-4-6-14-22(20)24;2*1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h3-16,25H,2,17-18H2,1H3;2*1-12,21-22H/b;2*13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKeyHGEMTEFRNNBNFJ-OAKMFNGPSA-N
MW989.20 g/mol
LogP15.78
Rot. Bonds6

About bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate

bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate (PubChem CID 174843789) has the molecular formula C66H52N8O2 and a molecular weight of 989.20 g/mol. Its IUPAC name is bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate.

Molecular Properties

Compound Namebis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate
PubChem CID174843789
Molecular FormulaC66H52N8O2
Molecular Weight989.20 g/mol
Exact Mass988.42
IUPAC Namebis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCOC(=O)CCC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C26H24O2.2C20H14N4/c1-2-28-26(27)18-17-25(23-15-7-11-19-9-3-5-13-21(19)23)24-16-8-12-20-10-4-6-14-22(20)24;2*1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h3-16,25H,2,17-18H2,1H3;2*1-12,21-22H/b;2*13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKeyHGEMTEFRNNBNFJ-OAKMFNGPSA-N
XLogP15.78
TPSA141.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.20
LogP ≤ 515.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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21,22-dihydroporphyrin;stilbene
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CID 175757831
CID 175757831
zinc 21,22-dihydroporphyrin
CID 21123910
ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate
CID 129382267
21,22-dihydroporphyrin;formic acid
CID 174388961
methyl (4S)-4-amino-4-naphthalen-1-ylbutanoate
CID 7145124

Frequently Asked Questions

What is the IUPAC name of bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate?
The IUPAC name of bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate (CID 174843789) is bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate.
What is the SMILES notation for bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate?
The canonical SMILES for bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCOC(=O)CCC(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate?
The InChIKey is HGEMTEFRNNBNFJ-OAKMFNGPSA-N. The full InChI is InChI=1S/C26H24O2.2C20H14N4/c1-2-28-26(27)18-17-25(23-15-7-11-19-9-3-5-13-21(19)23)24-16-8-12-20-10-4-6-14-22(20)24;2*1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h3-16,25H,2,17-18H2,1H3;2*1-12,21-22H/b;2*13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-.
What are the key properties of bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate?
bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate has a molecular weight of 989.20 g/mol, XLogP of 15.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate is sourced from PubChem (CID 174843789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).