lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate

C46H35LiN5O+ — CID 140820283

IUPAClithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILESCC(C)c1ccc2c(c1)c1cc3c(cc1n2-c1cc(-c2ccc4ccc5ccc(-c6ccccc6[O-])[nH+]c5c4n2)ncn1)-c1ccccc1C3(C)C.[Li+]
InChIInChI=1S/C46H35N5O.Li/c1-26(2)29-17-20-40-33(21-29)34-22-36-32(30-9-5-7-11-35(30)46(36,3)4)23-41(34)51(40)43-24-39(47-25-48-43)38-19-16-28-14-13-27-15-18-37(49-44(27)45(28)50-38)31-10-6-8-12-42(31)52;/h5-26,52H,1-4H3;/q;+1
InChIKeyCZERJRJBDGLRSQ-UHFFFAOYSA-N
MW680.76 g/mol
LogP6.93
Rot. Bonds4

About lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate

lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (PubChem CID 140820283) has the molecular formula C46H35LiN5O+ and a molecular weight of 680.76 g/mol. Its IUPAC name is lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate.

Molecular Properties

Compound Namelithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
PubChem CID140820283
Molecular FormulaC46H35LiN5O+
Molecular Weight680.76 g/mol
Exact Mass680.30
IUPAC Namelithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate
SMILESCC(C)c1ccc2c(c1)c1cc3c(cc1n2-c1cc(-c2ccc4ccc5ccc(-c6ccccc6[O-])[nH+]c5c4n2)ncn1)-c1ccccc1C3(C)C.[Li+]
InChIInChI=1S/C46H35N5O.Li/c1-26(2)29-17-20-40-33(21-29)34-22-36-32(30-9-5-7-11-35(30)46(36,3)4)23-41(34)51(40)43-24-39(47-25-48-43)38-19-16-28-14-13-27-15-18-37(49-44(27)45(28)50-38)31-10-6-8-12-42(31)52;/h5-26,52H,1-4H3;/q;+1
InChIKeyCZERJRJBDGLRSQ-UHFFFAOYSA-N
XLogP6.93
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The IUPAC name of lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate (CID 140820283) is lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate.
What is the SMILES notation for lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The canonical SMILES for lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is CC(C)c1ccc2c(c1)c1cc3c(cc1n2-c1cc(-c2ccc4ccc5ccc(-c6ccccc6[O-])[nH+]c5c4n2)ncn1)-c1ccccc1C3(C)C.[Li+].
What is the InChIKey of lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
The InChIKey is CZERJRJBDGLRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N5O.Li/c1-26(2)29-17-20-40-33(21-29)34-22-36-32(30-9-5-7-11-35(30)46(36,3)4)23-41(34)51(40)43-24-39(47-25-48-43)38-19-16-28-14-13-27-15-18-37(49-44(27)45(28)50-38)31-10-6-8-12-42(31)52;/h5-26,52H,1-4H3;/q;+1.
What are the key properties of lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate?
lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate has a molecular weight of 680.76 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[9-[6-(11,11-dimethyl-2-propan-2-ylindeno[1,2-b]carbazol-5-yl)pyrimidin-4-yl]-1,10-phenanthrolin-1-ium-2-yl]phenolate is sourced from PubChem (CID 140820283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).