3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol

C43H38N4O — CID 11814204

IUPAC3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
SMILESCc1cc(C)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(C)c1
InChIInChI=1S/C43H38N4O/c1-23-18-25(3)39(26(4)19-23)42-35-12-10-31(44-35)32-11-13-36(45-32)43(40-27(5)20-24(2)21-28(40)6)38-17-15-34(47-38)41(33-14-16-37(42)46-33)29-8-7-9-30(48)22-29/h7-22,44-46,48H,1-6H3/b32-31-,41-33-,41-34-,42-35+,42-37+,43-36+,43-38+
InChIKeyZPJQENQHYBUJQJ-PYKUCHOJSA-N
MW626.80 g/mol
LogP11.25
Rot. Bonds3

About 3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol

3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol (PubChem CID 11814204) has the molecular formula C43H38N4O and a molecular weight of 626.80 g/mol. Its IUPAC name is 3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol.

Molecular Properties

Compound Name3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
PubChem CID11814204
Molecular FormulaC43H38N4O
Molecular Weight626.80 g/mol
Exact Mass626.30
IUPAC Name3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
SMILESCc1cc(C)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(C)c1
InChIInChI=1S/C43H38N4O/c1-23-18-25(3)39(26(4)19-23)42-35-12-10-31(44-35)32-11-13-36(45-32)43(40-27(5)20-24(2)21-28(40)6)38-17-15-34(47-38)41(33-14-16-37(42)46-33)29-8-7-9-30(48)22-29/h7-22,44-46,48H,1-6H3/b32-31-,41-33-,41-34-,42-35+,42-37+,43-36+,43-38+
InChIKeyZPJQENQHYBUJQJ-PYKUCHOJSA-N
XLogP11.25
TPSA80.49 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 511.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
10,20-bis(2,6-difluorophenyl)-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11050991
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
5,15-bis(2-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135490543
5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135545252
6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene
CID 102221559
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
6-[3-(2-phenylethynyl)phenyl]-15,20-bis(2,4,6-trimethylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
CID 136729234
(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 138494259
10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin
CID 11679135

Frequently Asked Questions

What is the IUPAC name of 3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
The IUPAC name of 3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol (CID 11814204) is 3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol.
What is the SMILES notation for 3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
The canonical SMILES for 3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol is Cc1cc(C)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(C)c1.
What is the InChIKey of 3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
The InChIKey is ZPJQENQHYBUJQJ-PYKUCHOJSA-N. The full InChI is InChI=1S/C43H38N4O/c1-23-18-25(3)39(26(4)19-23)42-35-12-10-31(44-35)32-11-13-36(45-32)43(40-27(5)20-24(2)21-28(40)6)38-17-15-34(47-38)41(33-14-16-37(42)46-33)29-8-7-9-30(48)22-29/h7-22,44-46,48H,1-6H3/b32-31-,41-33-,41-34-,42-35+,42-37+,43-36+,43-38+.
What are the key properties of 3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol has a molecular weight of 626.80 g/mol, XLogP of 11.25, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol is sourced from PubChem (CID 11814204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).