bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin

C42H36F10N6 — CID 139122545

IUPACbis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCC#N.CC#N.CC1(C)c2ccc([nH]2)C(C)(c2c(F)c(F)c(F)c(F)c2F)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(c2c(F)c(F)c(F)c(F)c2F)c2ccc1[nH]2
InChIInChI=1S/C38H30F10N4.2C2H3N/c1-35(2)15-7-11-19(49-15)37(5,23-25(39)29(43)33(47)30(44)26(23)40)21-13-9-17(51-21)36(3,4)18-10-14-22(52-18)38(6,20-12-8-16(35)50-20)24-27(41)31(45)34(48)32(46)28(24)42;2*1-2-3/h7-14,49-52H,1-6H3;2*1H3
InChIKeyUVPLDEKIPUXGDK-UHFFFAOYSA-N
MW814.77 g/mol
LogP11.12
Rot. Bonds2

About bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin

bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 139122545) has the molecular formula C42H36F10N6 and a molecular weight of 814.77 g/mol. Its IUPAC name is bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Namebis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID139122545
Molecular FormulaC42H36F10N6
Molecular Weight814.77 g/mol
Exact Mass814.28
IUPAC Namebis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCC#N.CC#N.CC1(C)c2ccc([nH]2)C(C)(c2c(F)c(F)c(F)c(F)c2F)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(c2c(F)c(F)c(F)c(F)c2F)c2ccc1[nH]2
InChIInChI=1S/C38H30F10N4.2C2H3N/c1-35(2)15-7-11-19(49-15)37(5,23-25(39)29(43)33(47)30(44)26(23)40)21-13-9-17(51-21)36(3,4)18-10-14-22(52-18)38(6,20-12-8-16(35)50-20)24-27(41)31(45)34(48)32(46)28(24)42;2*1-2-3/h7-14,49-52H,1-6H3;2*1H3
InChIKeyUVPLDEKIPUXGDK-UHFFFAOYSA-N
XLogP11.12
TPSA110.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.77
LogP ≤ 511.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (CID 139122545) is bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin is CC#N.CC#N.CC1(C)c2ccc([nH]2)C(C)(c2c(F)c(F)c(F)c(F)c2F)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(c2c(F)c(F)c(F)c(F)c2F)c2ccc1[nH]2.
What is the InChIKey of bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is UVPLDEKIPUXGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F10N4.2C2H3N/c1-35(2)15-7-11-19(49-15)37(5,23-25(39)29(43)33(47)30(44)26(23)40)21-13-9-17(51-21)36(3,4)18-10-14-22(52-18)38(6,20-12-8-16(35)50-20)24-27(41)31(45)34(48)32(46)28(24)42;2*1-2-3/h7-14,49-52H,1-6H3;2*1H3.
What are the key properties of bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 814.77 g/mol, XLogP of 11.12, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);5,5,10,15,15,20-hexamethyl-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 139122545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).