2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin

C34H38Br2N4 — CID 67673633

IUPAC2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin
SMILESCCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CC)C(C)=C4CCCBr)C(CCCBr)=C3C
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/h15-18H,7-14H2,1-6H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-
InChIKeyQGATWKSONMSWAP-MFBGAUBSSA-N
MW662.51 g/mol
LogP9.79
Rot. Bonds8

About 2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin

2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin (PubChem CID 67673633) 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-diethyl-3,8,13,17-tetramethylporphyrin.

Molecular Properties

Compound Name2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin
PubChem CID67673633
Molecular FormulaC34H38Br2N4
Molecular Weight662.51 g/mol
Exact Mass660.15
IUPAC Name2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin
SMILESCCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CC)C(C)=C4CCCBr)C(CCCBr)=C3C
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/h15-18H,7-14H2,1-6H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-
InChIKeyQGATWKSONMSWAP-MFBGAUBSSA-N
XLogP9.79
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.51
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin?
The IUPAC name of 2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin (CID 67673633) is 2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin.
What is the SMILES notation for 2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin?
The canonical SMILES for 2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin is CCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CC)C(C)=C4CCCBr)C(CCCBr)=C3C.
What is the InChIKey of 2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin?
The InChIKey is QGATWKSONMSWAP-MFBGAUBSSA-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/h15-18H,7-14H2,1-6H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-.
What are the key properties of 2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin?
2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin has a molecular weight of 662.51 g/mol, XLogP of 9.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin is sourced from PubChem (CID 67673633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).