(1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin

C52H40N5+ — CID 20842654

IUPAC(1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
SMILESC[n+]1ccccc1/C=C/c1c/c2[nH]/c1=C(/c1ccccc1)c1ccc([nH]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1ccc([nH]1)/C=2c1ccccc1
InChIInChI=1S/C52H39N5/c1-57-33-15-14-24-40(57)26-25-39-34-47-50(37-20-10-4-11-21-37)45-30-29-43(54-45)48(35-16-6-2-7-17-35)41-27-28-42(53-41)49(36-18-8-3-9-19-36)44-31-32-46(55-44)51(52(39)56-47)38-22-12-5-13-23-38/h2-34H,1H3,(H3,53,54,55,56)/p+1/b50-45-
InChIKeyCMXVLWPYNJPBIV-JDKRGUCDSA-O
MW734.93 g/mol
LogP7.30
Rot. Bonds6

About (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin

(1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 20842654) has the molecular formula C52H40N5+ and a molecular weight of 734.93 g/mol. Its IUPAC name is (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name(1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
PubChem CID20842654
Molecular FormulaC52H40N5+
Molecular Weight734.93 g/mol
Exact Mass734.33
IUPAC Name(1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
SMILESC[n+]1ccccc1/C=C/c1c/c2[nH]/c1=C(/c1ccccc1)c1ccc([nH]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1ccc([nH]1)/C=2c1ccccc1
InChIInChI=1S/C52H39N5/c1-57-33-15-14-24-40(57)26-25-39-34-47-50(37-20-10-4-11-21-37)45-30-29-43(54-45)48(35-16-6-2-7-17-35)41-27-28-42(53-41)49(36-18-8-3-9-19-36)44-31-32-46(55-44)51(52(39)56-47)38-22-12-5-13-23-38/h2-34H,1H3,(H3,53,54,55,56)/p+1/b50-45-
InChIKeyCMXVLWPYNJPBIV-JDKRGUCDSA-O
XLogP7.30
TPSA67.04 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin with MolForge

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Related Compounds

iron(3+);5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin;trichloride
CID 159454747
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
CID 91607020
2,7,12,17-tetraphenyl-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 91265450
N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 10736756
5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin
CID 123167588
3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole
CID 68576558
2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid
CID 56639458
4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 24761569
3-[(Z)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole iodide
CID 54609818
5-(4-methylphenyl)-10-phenyl-15,20-dipyridin-3-yl-21,22,23,24-tetrahydroporphyrin
CID 90850065
3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid
CID 54248399
3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 89337069

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin (CID 20842654) is (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin is C[n+]1ccccc1/C=C/c1c/c2[nH]/c1=C(/c1ccccc1)c1ccc([nH]1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1ccc([nH]1)/C=2c1ccccc1.
What is the InChIKey of (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is CMXVLWPYNJPBIV-JDKRGUCDSA-O. The full InChI is InChI=1S/C52H39N5/c1-57-33-15-14-24-40(57)26-25-39-34-47-50(37-20-10-4-11-21-37)45-30-29-43(54-45)48(35-16-6-2-7-17-35)41-27-28-42(53-41)49(36-18-8-3-9-19-36)44-31-32-46(55-44)51(52(39)56-47)38-22-12-5-13-23-38/h2-34H,1H3,(H3,53,54,55,56)/p+1/b50-45-.
What are the key properties of (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin?
(1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 734.93 g/mol, XLogP of 7.30, 6 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,10Z,14Z)-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 20842654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).