10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine

C59H40N2O2 — CID 89071771

IUPAC10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine
SMILESCC1(C)c2cc(/C=C/c3cc4c5ccccc5c(N5c6ccccc6Oc6ccccc65)cc4c4ccccc34)ccc2-c2ccc(N3c4ccccc4Oc4ccccc43)cc21
InChIInChI=1S/C59H40N2O2/c1-59(2)48-33-37(28-31-43(48)44-32-30-39(35-49(44)59)60-50-19-7-11-23-55(50)62-56-24-12-8-20-51(56)60)27-29-38-34-46-42-17-5-6-18-45(42)54(36-47(46)41-16-4-3-15-40(38)41)61-52-21-9-13-25-57(52)63-58-26-14-10-22-53(58)61/h3-36H,1-2H3/b29-27+
InChIKeyABNBLHBFXSQWAB-ORIPQNMZSA-N
MW808.98 g/mol
LogP16.77
Rot. Bonds4

About 10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine

10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine (PubChem CID 89071771) has the molecular formula C59H40N2O2 and a molecular weight of 808.98 g/mol. Its IUPAC name is 10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine.

Molecular Properties

Compound Name10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine
PubChem CID89071771
Molecular FormulaC59H40N2O2
Molecular Weight808.98 g/mol
Exact Mass808.31
IUPAC Name10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine
SMILESCC1(C)c2cc(/C=C/c3cc4c5ccccc5c(N5c6ccccc6Oc6ccccc65)cc4c4ccccc34)ccc2-c2ccc(N3c4ccccc4Oc4ccccc43)cc21
InChIInChI=1S/C59H40N2O2/c1-59(2)48-33-37(28-31-43(48)44-32-30-39(35-49(44)59)60-50-19-7-11-23-55(50)62-56-24-12-8-20-51(56)60)27-29-38-34-46-42-17-5-6-18-45(42)54(36-47(46)41-16-4-3-15-40(38)41)61-52-21-9-13-25-57(52)63-58-26-14-10-22-53(58)61/h3-36H,1-2H3/b29-27+
InChIKeyABNBLHBFXSQWAB-ORIPQNMZSA-N
XLogP16.77
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine?
The IUPAC name of 10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine (CID 89071771) is 10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine.
What is the SMILES notation for 10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine?
The canonical SMILES for 10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine is CC1(C)c2cc(/C=C/c3cc4c5ccccc5c(N5c6ccccc6Oc6ccccc65)cc4c4ccccc34)ccc2-c2ccc(N3c4ccccc4Oc4ccccc43)cc21.
What is the InChIKey of 10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine?
The InChIKey is ABNBLHBFXSQWAB-ORIPQNMZSA-N. The full InChI is InChI=1S/C59H40N2O2/c1-59(2)48-33-37(28-31-43(48)44-32-30-39(35-49(44)59)60-50-19-7-11-23-55(50)62-56-24-12-8-20-51(56)60)27-29-38-34-46-42-17-5-6-18-45(42)54(36-47(46)41-16-4-3-15-40(38)41)61-52-21-9-13-25-57(52)63-58-26-14-10-22-53(58)61/h3-36H,1-2H3/b29-27+.
What are the key properties of 10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine?
10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine has a molecular weight of 808.98 g/mol, XLogP of 16.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine is sourced from PubChem (CID 89071771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).