10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium

C44H34N2O+2 — CID 152881118

IUPAC10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc7c(c6c5c4)[OH+]C(c4c[nH]c5ccccc45)[NH2+]7)c3)cc21
InChIInChI=1S/C44H32N2O/c1-44(2)37-12-5-3-10-32(37)33-20-18-31(24-38(33)44)29-9-7-8-28(22-29)30-17-15-26-14-16-27-19-21-40-42(41(27)35(26)23-30)47-43(46-40)36-25-45-39-13-6-4-11-34(36)39/h3-25,43,45-46H,1-2H3/p+2
InChIKeyUBKDAMCQFYNYLO-UHFFFAOYSA-P
MW606.77 g/mol
LogP10.26
Rot. Bonds3

About 10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium

10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium (PubChem CID 152881118) has the molecular formula C44H34N2O+2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium.

Molecular Properties

Compound Name10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium
PubChem CID152881118
Molecular FormulaC44H34N2O+2
Molecular Weight606.77 g/mol
Exact Mass606.27
IUPAC Name10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc7c(c6c5c4)[OH+]C(c4c[nH]c5ccccc45)[NH2+]7)c3)cc21
InChIInChI=1S/C44H32N2O/c1-44(2)37-12-5-3-10-32(37)33-20-18-31(24-38(33)44)29-9-7-8-28(22-29)30-17-15-26-14-16-27-19-21-40-42(41(27)35(26)23-30)47-43(46-40)36-25-45-39-13-6-4-11-34(36)39/h3-25,43,45-46H,1-2H3/p+2
InChIKeyUBKDAMCQFYNYLO-UHFFFAOYSA-P
XLogP10.26
TPSA45.20 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium?
The IUPAC name of 10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium (CID 152881118) is 10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium.
What is the SMILES notation for 10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium?
The canonical SMILES for 10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc7c(c6c5c4)[OH+]C(c4c[nH]c5ccccc45)[NH2+]7)c3)cc21.
What is the InChIKey of 10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium?
The InChIKey is UBKDAMCQFYNYLO-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H32N2O/c1-44(2)37-12-5-3-10-32(37)33-20-18-31(24-38(33)44)29-9-7-8-28(22-29)30-17-15-26-14-16-27-19-21-40-42(41(27)35(26)23-30)47-43(46-40)36-25-45-39-13-6-4-11-34(36)39/h3-25,43,45-46H,1-2H3/p+2.
What are the key properties of 10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium?
10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium has a molecular weight of 606.77 g/mol, XLogP of 10.26, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-(1H-indol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole-1,3-diium is sourced from PubChem (CID 152881118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).