copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide

C46H26CuN6 — CID 15970709

IUPACcopper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide
SMILES[Cu+2].[N-]=C=C1C(=C=[N-])C2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N\C(=C/2c2ccccc2)C=C4)C=C3)C=C1
InChIInChI=1S/C46H26N6.Cu/c47-27-33-34(28-48)46-44(32-19-11-4-12-20-32)40-26-24-38(51-40)42(30-15-7-2-8-16-30)36-22-21-35(49-36)41(29-13-5-1-6-14-29)37-23-25-39(50-37)43(45(33)52-46)31-17-9-3-10-18-31;/h1-26H;/q-2;+2/b41-35-,41-37-,42-36-,42-38-,43-39-,44-40-,45-43-,46-44-;
InChIKeyMQCYJEPSMSQDNK-KOYIUONLSA-N
MW726.30 g/mol
LogP9.46
Rot. Bonds4

About copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide

copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide (PubChem CID 15970709) has the molecular formula C46H26CuN6 and a molecular weight of 726.30 g/mol. Its IUPAC name is copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide.

Molecular Properties

Compound Namecopper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide
PubChem CID15970709
Molecular FormulaC46H26CuN6
Molecular Weight726.30 g/mol
Exact Mass725.15
IUPAC Namecopper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide
SMILES[Cu+2].[N-]=C=C1C(=C=[N-])C2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N\C(=C/2c2ccccc2)C=C4)C=C3)C=C1
InChIInChI=1S/C46H26N6.Cu/c47-27-33-34(28-48)46-44(32-19-11-4-12-20-32)40-26-24-38(51-40)42(30-15-7-2-8-16-30)36-22-21-35(49-36)41(29-13-5-1-6-14-29)37-23-25-39(50-37)43(45(33)52-46)31-17-9-3-10-18-31;/h1-26H;/q-2;+2/b41-35-,41-37-,42-36-,42-38-,43-39-,44-40-,45-43-,46-44-;
InChIKeyMQCYJEPSMSQDNK-KOYIUONLSA-N
XLogP9.46
TPSA94.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.30
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide?
The IUPAC name of copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide (CID 15970709) is copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide.
What is the SMILES notation for copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide?
The canonical SMILES for copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide is [Cu+2].[N-]=C=C1C(=C=[N-])C2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N\C(=C/2c2ccccc2)C=C4)C=C3)C=C1.
What is the InChIKey of copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide?
The InChIKey is MQCYJEPSMSQDNK-KOYIUONLSA-N. The full InChI is InChI=1S/C46H26N6.Cu/c47-27-33-34(28-48)46-44(32-19-11-4-12-20-32)40-26-24-38(51-40)42(30-15-7-2-8-16-30)36-22-21-35(49-36)41(29-13-5-1-6-14-29)37-23-25-39(50-37)43(45(33)52-46)31-17-9-3-10-18-31;/h1-26H;/q-2;+2/b41-35-,41-37-,42-36-,42-38-,43-39-,44-40-,45-43-,46-44-;.
What are the key properties of copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide?
copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide has a molecular weight of 726.30 g/mol, XLogP of 9.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper [3-(azanidylidenemethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methylideneazanide is sourced from PubChem (CID 15970709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).