(9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin

C44H40N4O2 — CID 135863003

IUPAC(9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin
SMILESCOc1cccc(/C2=C3\C=CC(=N3)C(C(C)(C)C)c3ccc([nH]3)/C(c3cccc(OC)c3)=c3/cc/c([nH]3)=C(\c3ccccc3)c3ccc2[nH]3)c1
InChIInChI=1S/C44H40N4O2/c1-44(2,3)43-38-23-21-36(47-38)41(28-13-9-15-30(25-28)49-4)34-19-17-32(45-34)40(27-11-7-6-8-12-27)33-18-20-35(46-33)42(37-22-24-39(43)48-37)29-14-10-16-31(26-29)50-5/h6-26,43,45-47H,1-5H3/b40-32-,41-34-,42-37-
InChIKeyZGKVWVWUYPHVEL-LVGHIFEMSA-N
MW656.83 g/mol
LogP8.10
Rot. Bonds5

About (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin

(9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin (PubChem CID 135863003) has the molecular formula C44H40N4O2 and a molecular weight of 656.83 g/mol. Its IUPAC name is (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name(9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin
PubChem CID135863003
Molecular FormulaC44H40N4O2
Molecular Weight656.83 g/mol
Exact Mass656.32
IUPAC Name(9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin
SMILESCOc1cccc(/C2=C3\C=CC(=N3)C(C(C)(C)C)c3ccc([nH]3)/C(c3cccc(OC)c3)=c3/cc/c([nH]3)=C(\c3ccccc3)c3ccc2[nH]3)c1
InChIInChI=1S/C44H40N4O2/c1-44(2,3)43-38-23-21-36(47-38)41(28-13-9-15-30(25-28)49-4)34-19-17-32(45-34)40(27-11-7-6-8-12-27)33-18-20-35(46-33)42(37-22-24-39(43)48-37)29-14-10-16-31(26-29)50-5/h6-26,43,45-47H,1-5H3/b40-32-,41-34-,42-37-
InChIKeyZGKVWVWUYPHVEL-LVGHIFEMSA-N
XLogP8.10
TPSA78.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin with MolForge

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Related Compounds

2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
CID 90768996
(5Z,9Z,19Z)-5,10,15,20-tetraphenyl-1,15,22,23-tetrahydroporphyrin
CID 59103322
(5R,10Z,14Z,19Z)-22-methyl-5,10,15,20-tetraphenyl-21,23-dihydro-5H-porphyrin
CID 136806099
7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 135627658
5-N,5-N,15-N,15-N-tetrakis[(4-methoxyphenyl)methyl]-10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,15-diamine
CID 91152818
2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
CID 139256846
5,10,15,20,22-pentakis-phenyl-21,23-dihydro-5H-porphyrin
CID 135534838
17,22-diphenyl-2,7,12,27-tetrakis(2,4,6-trimethylphenyl)-33,34,35,38-tetrazaheptacyclo[26.2.2.28,11.13,6.113,16.118,21.123,26]octatriaconta-1,3,5,7,9,11,13(35),14,16,18,20,22,24,26(33),27,29,31,36-octadecaene
CID 102225810
(4Z,9Z,15Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-1,20,21,23-tetrahydroporphyrin
CID 139253411
6-(3-methoxyphenyl)-4-phenyl-1H-pyridin-2-one
CID 10062054
7,12-bis(4-chlorophenyl)-19,21-dimethoxy-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 135627657
2-[3-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethanol
CID 123266108

Frequently Asked Questions

What is the IUPAC name of (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin?
The IUPAC name of (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin (CID 135863003) is (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin.
What is the SMILES notation for (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin?
The canonical SMILES for (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin is COc1cccc(/C2=C3\C=CC(=N3)C(C(C)(C)C)c3ccc([nH]3)/C(c3cccc(OC)c3)=c3/cc/c([nH]3)=C(\c3ccccc3)c3ccc2[nH]3)c1.
What is the InChIKey of (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin?
The InChIKey is ZGKVWVWUYPHVEL-LVGHIFEMSA-N. The full InChI is InChI=1S/C44H40N4O2/c1-44(2,3)43-38-23-21-36(47-38)41(28-13-9-15-30(25-28)49-4)34-19-17-32(45-34)40(27-11-7-6-8-12-27)33-18-20-35(46-33)42(37-22-24-39(43)48-37)29-14-10-16-31(26-29)50-5/h6-26,43,45-47H,1-5H3/b40-32-,41-34-,42-37-.
What are the key properties of (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin?
(9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin has a molecular weight of 656.83 g/mol, XLogP of 8.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,15Z,19Z)-5-tert-butyl-10,20-bis(3-methoxyphenyl)-15-phenyl-5,21,23,24-tetrahydroporphyrin is sourced from PubChem (CID 135863003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).