2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol

C46H34N2O2 — CID 136997080

IUPAC2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol
SMILESCc1cc(C)c(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Oc5ccccc54)cc23)c(C)c1
InChIInChI=1S/C46H34N2O2/c1-28-24-29(2)44(30(3)25-28)36-27-39(34-12-4-7-15-40(34)49)48-45-33(36)22-20-31-19-21-32(26-35(31)45)46(43-18-10-11-23-47-43)37-13-5-8-16-41(37)50-42-17-9-6-14-38(42)46/h4-27,49H,1-3H3
InChIKeyYZLFJNLNETVISW-UHFFFAOYSA-N
MW646.79 g/mol
LogP11.24
Rot. Bonds4

About 2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol

2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol (PubChem CID 136997080) has the molecular formula C46H34N2O2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol.

Molecular Properties

Compound Name2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol
PubChem CID136997080
Molecular FormulaC46H34N2O2
Molecular Weight646.79 g/mol
Exact Mass646.26
IUPAC Name2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol
SMILESCc1cc(C)c(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Oc5ccccc54)cc23)c(C)c1
InChIInChI=1S/C46H34N2O2/c1-28-24-29(2)44(30(3)25-28)36-27-39(34-12-4-7-15-40(34)49)48-45-33(36)22-20-31-19-21-32(26-35(31)45)46(43-18-10-11-23-47-43)37-13-5-8-16-41(37)50-42-17-9-6-14-38(42)46/h4-27,49H,1-3H3
InChIKeyYZLFJNLNETVISW-UHFFFAOYSA-N
XLogP11.24
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol?
The IUPAC name of 2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol (CID 136997080) is 2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol.
What is the SMILES notation for 2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol?
The canonical SMILES for 2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol is Cc1cc(C)c(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Oc5ccccc54)cc23)c(C)c1.
What is the InChIKey of 2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol?
The InChIKey is YZLFJNLNETVISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O2/c1-28-24-29(2)44(30(3)25-28)36-27-39(34-12-4-7-15-40(34)49)48-45-33(36)22-20-31-19-21-32(26-35(31)45)46(43-18-10-11-23-47-43)37-13-5-8-16-41(37)50-42-17-9-6-14-38(42)46/h4-27,49H,1-3H3.
What are the key properties of 2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol?
2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol has a molecular weight of 646.79 g/mol, XLogP of 11.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(9-pyridin-2-ylxanthen-9-yl)-4-(2,4,6-trimethylphenyl)benzo[h]quinolin-2-yl]phenol is sourced from PubChem (CID 136997080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).