5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin

C52H34N8 — CID 136749783

IUPAC5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
SMILESC1=Cc2cc3ccc([nH]3)c(-c3ccc(-c4ccc(-c5c6nc(cc7ccc(cc8nc(cc9ccc5[nH]9)C=C8)[nH]7)C=C6)cc4)cc3)c3nc(cc4ccc(cc1n2)[nH]4)C=C3
InChIInChI=1S/C52H34N8/c1-5-33(51-47-21-17-43(57-47)27-39-13-9-35(53-39)25-36-10-14-40(54-36)28-44-18-22-48(51)58-44)6-2-31(1)32-3-7-34(8-4-32)52-49-23-19-45(59-49)29-41-15-11-37(55-41)26-38-12-16-42(56-38)30-46-20-24-50(52)60-46/h1-30,53,55,58,60H/b35-25-,36-25-,37-26-,38-26-,39-27-,40-28-,41-29-,42-30-,43-27-,44-28-,45-29-,46-30-,51-47-,51-48-,52-49-,52-50-
InChIKeyKLXYDLZNVHCWKT-HANLFILJSA-N
MW770.90 g/mol
LogP12.63
Rot. Bonds3

About 5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin

5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin (PubChem CID 136749783) has the molecular formula C52H34N8 and a molecular weight of 770.90 g/mol. Its IUPAC name is 5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
PubChem CID136749783
Molecular FormulaC52H34N8
Molecular Weight770.90 g/mol
Exact Mass770.29
IUPAC Name5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
SMILESC1=Cc2cc3ccc([nH]3)c(-c3ccc(-c4ccc(-c5c6nc(cc7ccc(cc8nc(cc9ccc5[nH]9)C=C8)[nH]7)C=C6)cc4)cc3)c3nc(cc4ccc(cc1n2)[nH]4)C=C3
InChIInChI=1S/C52H34N8/c1-5-33(51-47-21-17-43(57-47)27-39-13-9-35(53-39)25-36-10-14-40(54-36)28-44-18-22-48(51)58-44)6-2-31(1)32-3-7-34(8-4-32)52-49-23-19-45(59-49)29-41-15-11-37(55-41)26-38-12-16-42(56-38)30-46-20-24-50(52)60-46/h1-30,53,55,58,60H/b35-25-,36-25-,37-26-,38-26-,39-27-,40-28-,41-29-,42-30-,43-27-,44-28-,45-29-,46-30-,51-47-,51-48-,52-49-,52-50-
InChIKeyKLXYDLZNVHCWKT-HANLFILJSA-N
XLogP12.63
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.90
LogP ≤ 512.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
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
4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
CID 173010377
2-[4-[4-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]phenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
CID 136732257
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
10,20-diphenyl-21,23-dihydroporphyrin-5-amine
CID 136859118
5-[8-(21,23-dihydroporphyrin-5-yl)biphenylen-1-yl]-21,23-dihydroporphyrin
CID 137270214
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
CID 136683333
15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 86093566

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin (CID 136749783) is 5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin is C1=Cc2cc3ccc([nH]3)c(-c3ccc(-c4ccc(-c5c6nc(cc7ccc(cc8nc(cc9ccc5[nH]9)C=C8)[nH]7)C=C6)cc4)cc3)c3nc(cc4ccc(cc1n2)[nH]4)C=C3.
What is the InChIKey of 5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin?
The InChIKey is KLXYDLZNVHCWKT-HANLFILJSA-N. The full InChI is InChI=1S/C52H34N8/c1-5-33(51-47-21-17-43(57-47)27-39-13-9-35(53-39)25-36-10-14-40(54-36)28-44-18-22-48(51)58-44)6-2-31(1)32-3-7-34(8-4-32)52-49-23-19-45(59-49)29-41-15-11-37(55-41)26-38-12-16-42(56-38)30-46-20-24-50(52)60-46/h1-30,53,55,58,60H/b35-25-,36-25-,37-26-,38-26-,39-27-,40-28-,41-29-,42-30-,43-27-,44-28-,45-29-,46-30-,51-47-,51-48-,52-49-,52-50-.
What are the key properties of 5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin?
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin has a molecular weight of 770.90 g/mol, XLogP of 12.63, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 136749783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).