(10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin

C36H16Cl8N12 — CID 11170497

IUPAC(10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin
SMILESClc1ncnc(Cl)c1/C1=C2\C=CC(=N2)/C(c2c(Cl)ncnc2Cl)=c2/cc/c([nH]2)=C(\c2c(Cl)ncnc2Cl)c2ccc([nH]2)C(c2c(Cl)ncnc2Cl)c2ccc1[nH]2
InChIInChI=1S/C36H16Cl8N12/c37-29-25(30(38)46-9-45-29)21-13-1-2-14(53-13)22(26-31(39)47-10-48-32(26)40)16-5-6-18(55-16)24(28-35(43)51-12-52-36(28)44)20-8-7-19(56-20)23(17-4-3-15(21)54-17)27-33(41)49-11-50-34(27)42/h1-12,21,53-55H/b22-16+,23-19+,24-18+
InChIKeyNDIBCGZWLOJLHY-BOZKLGTBSA-N
MW900.23 g/mol
LogP8.47
Rot. Bonds4

About (10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin

(10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin (PubChem CID 11170497) has the molecular formula C36H16Cl8N12 and a molecular weight of 900.23 g/mol. Its IUPAC name is (10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin.

Molecular Properties

Compound Name(10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin
PubChem CID11170497
Molecular FormulaC36H16Cl8N12
Molecular Weight900.23 g/mol
Exact Mass895.91
IUPAC Name(10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin
SMILESClc1ncnc(Cl)c1/C1=C2\C=CC(=N2)/C(c2c(Cl)ncnc2Cl)=c2/cc/c([nH]2)=C(\c2c(Cl)ncnc2Cl)c2ccc([nH]2)C(c2c(Cl)ncnc2Cl)c2ccc1[nH]2
InChIInChI=1S/C36H16Cl8N12/c37-29-25(30(38)46-9-45-29)21-13-1-2-14(53-13)22(26-31(39)47-10-48-32(26)40)16-5-6-18(55-16)24(28-35(43)51-12-52-36(28)44)20-8-7-19(56-20)23(17-4-3-15(21)54-17)27-33(41)49-11-50-34(27)42/h1-12,21,53-55H/b22-16+,23-19+,24-18+
InChIKeyNDIBCGZWLOJLHY-BOZKLGTBSA-N
XLogP8.47
TPSA162.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.23
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin?
The IUPAC name of (10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin (CID 11170497) is (10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin.
What is the SMILES notation for (10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin?
The canonical SMILES for (10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin is Clc1ncnc(Cl)c1/C1=C2\C=CC(=N2)/C(c2c(Cl)ncnc2Cl)=c2/cc/c([nH]2)=C(\c2c(Cl)ncnc2Cl)c2ccc([nH]2)C(c2c(Cl)ncnc2Cl)c2ccc1[nH]2.
What is the InChIKey of (10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin?
The InChIKey is NDIBCGZWLOJLHY-BOZKLGTBSA-N. The full InChI is InChI=1S/C36H16Cl8N12/c37-29-25(30(38)46-9-45-29)21-13-1-2-14(53-13)22(26-31(39)47-10-48-32(26)40)16-5-6-18(55-16)24(28-35(43)51-12-52-36(28)44)20-8-7-19(56-20)23(17-4-3-15(21)54-17)27-33(41)49-11-50-34(27)42/h1-12,21,53-55H/b22-16+,23-19+,24-18+.
What are the key properties of (10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin?
(10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin has a molecular weight of 900.23 g/mol, XLogP of 8.47, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin is sourced from PubChem (CID 11170497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).