10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine

C64H56N6O4 — CID 166890594

IUPAC10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2c3nc(c(-c4cc(C)cc(C)c4)c4ccc([nH]4)c(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c4nc(c(-c5cc(C)cc(C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C64H56N6O4/c1-39-33-40(2)36-43(35-39)61-53-25-29-57(65-53)63(69(45-9-17-49(71-5)18-10-45)46-11-19-50(72-6)20-12-46)59-31-27-55(67-59)62(44-37-41(3)34-42(4)38-44)56-28-32-60(68-56)64(58-30-26-54(61)66-58)70(47-13-21-51(73-7)22-14-47)48-15-23-52(74-8)24-16-48/h9-38,65,68H,1-8H3/b61-53-,61-54-,62-55-,62-56-,63-57+,63-59+,64-58+,64-60+
InChIKeyCJKCTNFFFYFTBI-HZPGTIQNSA-N
MW973.19 g/mol
LogP16.20
Rot. Bonds12

About 10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine

10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine (PubChem CID 166890594) has the molecular formula C64H56N6O4 and a molecular weight of 973.19 g/mol. Its IUPAC name is 10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine.

Molecular Properties

Compound Name10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine
PubChem CID166890594
Molecular FormulaC64H56N6O4
Molecular Weight973.19 g/mol
Exact Mass972.44
IUPAC Name10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2c3nc(c(-c4cc(C)cc(C)c4)c4ccc([nH]4)c(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c4nc(c(-c5cc(C)cc(C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C64H56N6O4/c1-39-33-40(2)36-43(35-39)61-53-25-29-57(65-53)63(69(45-9-17-49(71-5)18-10-45)46-11-19-50(72-6)20-12-46)59-31-27-55(67-59)62(44-37-41(3)34-42(4)38-44)56-28-32-60(68-56)64(58-30-26-54(61)66-58)70(47-13-21-51(73-7)22-14-47)48-15-23-52(74-8)24-16-48/h9-38,65,68H,1-8H3/b61-53-,61-54-,62-55-,62-56-,63-57+,63-59+,64-58+,64-60+
InChIKeyCJKCTNFFFYFTBI-HZPGTIQNSA-N
XLogP16.20
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.19
LogP ≤ 516.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine?
The IUPAC name of 10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine (CID 166890594) is 10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine.
What is the SMILES notation for 10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine?
The canonical SMILES for 10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine is COc1ccc(N(c2ccc(OC)cc2)c2c3nc(c(-c4cc(C)cc(C)c4)c4ccc([nH]4)c(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c4nc(c(-c5cc(C)cc(C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine?
The InChIKey is CJKCTNFFFYFTBI-HZPGTIQNSA-N. The full InChI is InChI=1S/C64H56N6O4/c1-39-33-40(2)36-43(35-39)61-53-25-29-57(65-53)63(69(45-9-17-49(71-5)18-10-45)46-11-19-50(72-6)20-12-46)59-31-27-55(67-59)62(44-37-41(3)34-42(4)38-44)56-28-32-60(68-56)64(58-30-26-54(61)66-58)70(47-13-21-51(73-7)22-14-47)48-15-23-52(74-8)24-16-48/h9-38,65,68H,1-8H3/b61-53-,61-54-,62-55-,62-56-,63-57+,63-59+,64-58+,64-60+.
What are the key properties of 10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine?
10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine has a molecular weight of 973.19 g/mol, XLogP of 16.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-bis(3,5-dimethylphenyl)-5-N,5-N,15-N,15-N-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin-5,15-diamine is sourced from PubChem (CID 166890594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).