2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin

C34H38Br2N4 — CID 54105715

IUPAC2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
SMILESC=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCCBr)c1C)=Cc1[nH]c(c(C)c1CCCBr)C=c1[nH]c(c(C)c1C=C)=C2
InChIInChI=1S/C34H38Br2N4/c1-7-23-19(3)27-15-28-21(5)25(11-9-13-35)33(39-28)18-34-26(12-10-14-36)22(6)30(40-34)17-32-24(8-2)20(4)29(38-32)16-31(23)37-27/h7-8,15-18,37-40H,1-2,9-14H2,3-6H3
InChIKeyHXUNKGKFTQRKEU-UHFFFAOYSA-N
MW662.51 g/mol
LogP5.80
Rot. Bonds8

About 2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin

2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 54105715) has the molecular formula C34H38Br2N4 and a molecular weight of 662.51 g/mol. Its IUPAC name is 2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
PubChem CID54105715
Molecular FormulaC34H38Br2N4
Molecular Weight662.51 g/mol
Exact Mass660.15
IUPAC Name2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
SMILESC=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCCBr)c1C)=Cc1[nH]c(c(C)c1CCCBr)C=c1[nH]c(c(C)c1C=C)=C2
InChIInChI=1S/C34H38Br2N4/c1-7-23-19(3)27-15-28-21(5)25(11-9-13-35)33(39-28)18-34-26(12-10-14-36)22(6)30(40-34)17-32-24(8-2)20(4)29(38-32)16-31(23)37-27/h7-8,15-18,37-40H,1-2,9-14H2,3-6H3
InChIKeyHXUNKGKFTQRKEU-UHFFFAOYSA-N
XLogP5.80
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.51
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 6852453
methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
CID 91552377
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 54011745
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54361438
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54171118
methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 91284067
3-[(1Z,4Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12-trimethyl-17-methylidene-22,23-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54698040
2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropyl-21,22,23,24-tetrahydroporphyrin
CID 54269707
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
CID 54483603

Frequently Asked Questions

What is the IUPAC name of 2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin (CID 54105715) is 2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin is C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCCBr)c1C)=Cc1[nH]c(c(C)c1CCCBr)C=c1[nH]c(c(C)c1C=C)=C2.
What is the InChIKey of 2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is HXUNKGKFTQRKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Br2N4/c1-7-23-19(3)27-15-28-21(5)25(11-9-13-35)33(39-28)18-34-26(12-10-14-36)22(6)30(40-34)17-32-24(8-2)20(4)29(38-32)16-31(23)37-27/h7-8,15-18,37-40H,1-2,9-14H2,3-6H3.
What are the key properties of 2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin?
2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 662.51 g/mol, XLogP of 5.80, 8 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 54105715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).