N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide

C64H66N8O12 — CID 137120097

IUPACN-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide
SMILESCOc1cc(N(C)C(C)=O)cc(OC)c1-c1c2nc(c(-c3c(OC)cc(N(C)C(C)=O)cc3OC)c3ccc([nH]3)c(-c3c(OC)cc(N(C)C(C)=O)cc3OC)c3nc(c(-c4c(OC)cc(N(C)C(C)=O)cc4OC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C64H66N8O12/c1-33(73)69(5)37-25-49(77-9)61(50(26-37)78-10)57-41-17-19-43(65-41)58(62-51(79-11)27-38(28-52(62)80-12)70(6)34(2)74)45-21-23-47(67-45)60(64-55(83-15)31-40(32-56(64)84-16)72(8)36(4)76)48-24-22-46(68-48)59(44-20-18-42(57)66-44)63-53(81-13)29-39(30-54(63)82-14)71(7)35(3)75/h17-32,65,68H,1-16H3/b57-41+,57-42+,58-43+,58-45+,59-44+,59-46+,60-47+,60-48+
InChIKeyGUMNRQBWTQGJKW-KLTJJJMJSA-N
MW1139.28 g/mol
LogP11.32
Rot. Bonds16

About N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide

N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide (PubChem CID 137120097) has the molecular formula C64H66N8O12 and a molecular weight of 1139.28 g/mol. Its IUPAC name is N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide
PubChem CID137120097
Molecular FormulaC64H66N8O12
Molecular Weight1139.28 g/mol
Exact Mass1138.48
IUPAC NameN-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide
SMILESCOc1cc(N(C)C(C)=O)cc(OC)c1-c1c2nc(c(-c3c(OC)cc(N(C)C(C)=O)cc3OC)c3ccc([nH]3)c(-c3c(OC)cc(N(C)C(C)=O)cc3OC)c3nc(c(-c4c(OC)cc(N(C)C(C)=O)cc4OC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C64H66N8O12/c1-33(73)69(5)37-25-49(77-9)61(50(26-37)78-10)57-41-17-19-43(65-41)58(62-51(79-11)27-38(28-52(62)80-12)70(6)34(2)74)45-21-23-47(67-45)60(64-55(83-15)31-40(32-56(64)84-16)72(8)36(4)76)48-24-22-46(68-48)59(44-20-18-42(57)66-44)63-53(81-13)29-39(30-54(63)82-14)71(7)35(3)75/h17-32,65,68H,1-16H3/b57-41+,57-42+,58-43+,58-45+,59-44+,59-46+,60-47+,60-48+
InChIKeyGUMNRQBWTQGJKW-KLTJJJMJSA-N
XLogP11.32
TPSA212.44 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.28
LogP ≤ 511.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide?
The IUPAC name of N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide (CID 137120097) is N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide is COc1cc(N(C)C(C)=O)cc(OC)c1-c1c2nc(c(-c3c(OC)cc(N(C)C(C)=O)cc3OC)c3ccc([nH]3)c(-c3c(OC)cc(N(C)C(C)=O)cc3OC)c3nc(c(-c4c(OC)cc(N(C)C(C)=O)cc4OC)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide?
The InChIKey is GUMNRQBWTQGJKW-KLTJJJMJSA-N. The full InChI is InChI=1S/C64H66N8O12/c1-33(73)69(5)37-25-49(77-9)61(50(26-37)78-10)57-41-17-19-43(65-41)58(62-51(79-11)27-38(28-52(62)80-12)70(6)34(2)74)45-21-23-47(67-45)60(64-55(83-15)31-40(32-56(64)84-16)72(8)36(4)76)48-24-22-46(68-48)59(44-20-18-42(57)66-44)63-53(81-13)29-39(30-54(63)82-14)71(7)35(3)75/h17-32,65,68H,1-16H3/b57-41+,57-42+,58-43+,58-45+,59-44+,59-46+,60-47+,60-48+.
What are the key properties of N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide?
N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide has a molecular weight of 1139.28 g/mol, XLogP of 11.32, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethoxy-4-[10,15,20-tris[4-[acetyl(methyl)amino]-2,6-dimethoxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 137120097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).