2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine

C46H33NO — CID 167289798

IUPAC2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine
SMILESC=C/C=C\C1=C(C)N(c2ccc(C(=C3c4ccccc4-c4ccccc43)C3c4ccccc4-c4ccccc43)cc2)c2ccccc2O1
InChIInChI=1S/C46H33NO/c1-3-4-24-42-30(2)47(41-23-13-14-25-43(41)48-42)32-28-26-31(27-29-32)44(45-37-19-9-5-15-33(37)34-16-6-10-20-38(34)45)46-39-21-11-7-17-35(39)36-18-8-12-22-40(36)46/h3-29,45H,1H2,2H3/b24-4-
InChIKeyODHYFALYXVWHAI-QDPJQKAKSA-N
MW615.78 g/mol
LogP11.94
Rot. Bonds5

About 2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine

2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine (PubChem CID 167289798) has the molecular formula C46H33NO and a molecular weight of 615.78 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine
PubChem CID167289798
Molecular FormulaC46H33NO
Molecular Weight615.78 g/mol
Exact Mass615.26
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine
SMILESC=C/C=C\C1=C(C)N(c2ccc(C(=C3c4ccccc4-c4ccccc43)C3c4ccccc4-c4ccccc43)cc2)c2ccccc2O1
InChIInChI=1S/C46H33NO/c1-3-4-24-42-30(2)47(41-23-13-14-25-43(41)48-42)32-28-26-31(27-29-32)44(45-37-19-9-5-15-33(37)34-16-6-10-20-38(34)45)46-39-21-11-7-17-35(39)36-18-8-12-22-40(36)46/h3-29,45H,1H2,2H3/b24-4-
InChIKeyODHYFALYXVWHAI-QDPJQKAKSA-N
XLogP11.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine (CID 167289798) is 2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine is C=C/C=C\C1=C(C)N(c2ccc(C(=C3c4ccccc4-c4ccccc43)C3c4ccccc4-c4ccccc43)cc2)c2ccccc2O1.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine?
The InChIKey is ODHYFALYXVWHAI-QDPJQKAKSA-N. The full InChI is InChI=1S/C46H33NO/c1-3-4-24-42-30(2)47(41-23-13-14-25-43(41)48-42)32-28-26-31(27-29-32)44(45-37-19-9-5-15-33(37)34-16-6-10-20-38(34)45)46-39-21-11-7-17-35(39)36-18-8-12-22-40(36)46/h3-29,45H,1H2,2H3/b24-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine?
2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine has a molecular weight of 615.78 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-4-[4-[9H-fluoren-9-yl(fluoren-9-ylidene)methyl]phenyl]-3-methyl-1,4-benzoxazine is sourced from PubChem (CID 167289798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).