2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol

C46H28N6O — CID 137255019

IUPAC2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol
SMILESOc1ccccc1-c1ccc2ccc3ccc(-c4cc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5n7-c5ccccc5)ncn4)nc3c2n1
InChIInChI=1S/C46H28N6O/c53-43-17-9-6-14-33(43)36-22-20-28-18-19-29-21-23-37(50-46(29)45(28)49-36)38-26-44(48-27-47-38)52-40-16-8-5-13-32(40)35-24-41-34(25-42(35)52)31-12-4-7-15-39(31)51(41)30-10-2-1-3-11-30/h1-27,53H
InChIKeyCKUWGFHWOSUJQU-UHFFFAOYSA-N
MW680.77 g/mol
LogP10.81
Rot. Bonds4

About 2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol

2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol (PubChem CID 137255019) has the molecular formula C46H28N6O and a molecular weight of 680.77 g/mol. Its IUPAC name is 2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol.

Molecular Properties

Compound Name2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol
PubChem CID137255019
Molecular FormulaC46H28N6O
Molecular Weight680.77 g/mol
Exact Mass680.23
IUPAC Name2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol
SMILESOc1ccccc1-c1ccc2ccc3ccc(-c4cc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5n7-c5ccccc5)ncn4)nc3c2n1
InChIInChI=1S/C46H28N6O/c53-43-17-9-6-14-33(43)36-22-20-28-18-19-29-21-23-37(50-46(29)45(28)49-36)38-26-44(48-27-47-38)52-40-16-8-5-13-32(40)35-24-41-34(25-42(35)52)31-12-4-7-15-39(31)51(41)30-10-2-1-3-11-30/h1-27,53H
InChIKeyCKUWGFHWOSUJQU-UHFFFAOYSA-N
XLogP10.81
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol?
The IUPAC name of 2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol (CID 137255019) is 2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol.
What is the SMILES notation for 2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol?
The canonical SMILES for 2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol is Oc1ccccc1-c1ccc2ccc3ccc(-c4cc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5n7-c5ccccc5)ncn4)nc3c2n1.
What is the InChIKey of 2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol?
The InChIKey is CKUWGFHWOSUJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6O/c53-43-17-9-6-14-33(43)36-22-20-28-18-19-29-21-23-37(50-46(29)45(28)49-36)38-26-44(48-27-47-38)52-40-16-8-5-13-32(40)35-24-41-34(25-42(35)52)31-12-4-7-15-39(31)51(41)30-10-2-1-3-11-30/h1-27,53H.
What are the key properties of 2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol?
2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol has a molecular weight of 680.77 g/mol, XLogP of 10.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[6-(5-phenylindolo[3,2-b]carbazol-11-yl)pyrimidin-4-yl]-1,10-phenanthrolin-2-yl]phenol is sourced from PubChem (CID 137255019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).