5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin

C34H20Br2N4 — CID 176507460

IUPAC5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin
SMILESBrc1ccc2cc3ccc(Br)cc3c(-c3c4nc(cc5ccc(cc6nc(cc7ccc3[nH]7)C=C6)[nH]5)C=C4)c2c1
InChIInChI=1S/C34H20Br2N4/c35-21-3-1-19-13-20-2-4-22(36)15-30(20)33(29(19)14-21)34-31-11-9-27(39-31)17-25-7-5-23(37-25)16-24-6-8-26(38-24)18-28-10-12-32(34)40-28/h1-18,37,40H/b23-16-,24-16-,25-17-,26-18-,27-17-,28-18-,34-31+,34-32+
InChIKeyKVQNNFZARLHUEN-UEXSQAQGSA-N
MW644.37 g/mol
LogP10.15
Rot. Bonds1

About 5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin

5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin (PubChem CID 176507460) has the molecular formula C34H20Br2N4 and a molecular weight of 644.37 g/mol. Its IUPAC name is 5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin
PubChem CID176507460
Molecular FormulaC34H20Br2N4
Molecular Weight644.37 g/mol
Exact Mass642.01
IUPAC Name5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin
SMILESBrc1ccc2cc3ccc(Br)cc3c(-c3c4nc(cc5ccc(cc6nc(cc7ccc3[nH]7)C=C6)[nH]5)C=C4)c2c1
InChIInChI=1S/C34H20Br2N4/c35-21-3-1-19-13-20-2-4-22(36)15-30(20)33(29(19)14-21)34-31-11-9-27(39-31)17-25-7-5-23(37-25)16-24-6-8-26(38-24)18-28-10-12-32(34)40-28/h1-18,37,40H/b23-16-,24-16-,25-17-,26-18-,27-17-,28-18-,34-31+,34-32+
InChIKeyKVQNNFZARLHUEN-UEXSQAQGSA-N
XLogP10.15
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.37
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
5-benzo[a]anthracen-1-yl-21,23-dihydroporphyrin;cobalt
CID 159060149
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
2,12,17,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
CID 137270207
5-[8-(21,23-dihydroporphyrin-5-yl)biphenylen-1-yl]-21,23-dihydroporphyrin
CID 137270214
[3,5-dibromo-4-[15-(2,6-dibromo-4-trimethylsilylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]-trimethylsilane
CID 59773241
5-bromo-21,22-dihydroporphyrin
CID 152743455
5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 174499207
10-iodo-21,22-dihydroporphyrin
CID 173057969
5,15-bis(2,6-dimethylphenyl)-21,22-dihydroporphyrin
CID 163359228
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
CID 136732257

Frequently Asked Questions

What is the IUPAC name of 5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin (CID 176507460) is 5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin is Brc1ccc2cc3ccc(Br)cc3c(-c3c4nc(cc5ccc(cc6nc(cc7ccc3[nH]7)C=C6)[nH]5)C=C4)c2c1.
What is the InChIKey of 5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin?
The InChIKey is KVQNNFZARLHUEN-UEXSQAQGSA-N. The full InChI is InChI=1S/C34H20Br2N4/c35-21-3-1-19-13-20-2-4-22(36)15-30(20)33(29(19)14-21)34-31-11-9-27(39-31)17-25-7-5-23(37-25)16-24-6-8-26(38-24)18-28-10-12-32(34)40-28/h1-18,37,40H/b23-16-,24-16-,25-17-,26-18-,27-17-,28-18-,34-31+,34-32+.
What are the key properties of 5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin?
5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin has a molecular weight of 644.37 g/mol, XLogP of 10.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,7-dibromoanthracen-9-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 176507460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).