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

C30H34Br2N4 — CID 54483603

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

3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 54483603) has the molecular formula C30H34Br2N4 and a molecular weight of 610.44 g/mol. Its IUPAC name is 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 54483603
• Molecular Formula: C30H34Br2N4
• Molecular Weight: 610.44 g/mol
• Exact Mass: 608.12
• IUPAC Name: 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
• SMILES: Cc1cc2[nH]c1C=c1cc(C)c([nH]1)=Cc1[nH]c(c(CCCBr)c1C)C=c1[nH]c(c(C)c1CCCBr)=C2
• InChI: InChI=1S/C30H34Br2N4/c1-17-11-22-14-27-19(3)23(7-5-9-31)29(35-27)16-30-24(8-6-10-32)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22/h11-16,33-36H,5-10H2,1-4H3
• InChIKey: CLGHVZQYKQJHKR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 63.16 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.44
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin (CID 54483603) is 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin.

What is the SMILES notation for 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin?

The canonical SMILES for 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin is Cc1cc2[nH]c1C=c1cc(C)c([nH]1)=Cc1[nH]c(c(CCCBr)c1C)C=c1[nH]c(c(C)c1CCCBr)=C2.

What is the InChIKey of 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin?

The InChIKey is CLGHVZQYKQJHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Br2N4/c1-17-11-22-14-27-19(3)23(7-5-9-31)29(35-27)16-30-24(8-6-10-32)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22/h11-16,33-36H,5-10H2,1-4H3.

What are the key properties of 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin?

3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 610.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 54483603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).