3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]

C44H31O2P — CID 155112409

IUPAC3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
SMILESC=C/C=C(\C=C/C)P(=O)(c1ccccc1)c1ccc2oc3c4c(ccc3c2c1)C1(c2ccccc2-c2ccccc21)c1ccccc1-4
InChIInChI=1S/C44H31O2P/c1-3-14-29(15-4-2)47(45,30-16-6-5-7-17-30)31-24-27-41-36(28-31)34-25-26-40-42(43(34)46-41)35-20-10-13-23-39(35)44(40)37-21-11-8-18-32(37)33-19-9-12-22-38(33)44/h3-28H,1H2,2H3/b15-4-,29-14+
InChIKeyITBJJJWKMKEVHT-QJQCJMTFSA-N
MW622.70 g/mol
LogP10.89
Rot. Bonds5

About 3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]

3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran] (PubChem CID 155112409) has the molecular formula C44H31O2P and a molecular weight of 622.70 g/mol. Its IUPAC name is 3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran].

Molecular Properties

Compound Name3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
PubChem CID155112409
Molecular FormulaC44H31O2P
Molecular Weight622.70 g/mol
Exact Mass622.21
IUPAC Name3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
SMILESC=C/C=C(\C=C/C)P(=O)(c1ccccc1)c1ccc2oc3c4c(ccc3c2c1)C1(c2ccccc2-c2ccccc21)c1ccccc1-4
InChIInChI=1S/C44H31O2P/c1-3-14-29(15-4-2)47(45,30-16-6-5-7-17-30)31-24-27-41-36(28-31)34-25-26-40-42(43(34)46-41)35-20-10-13-23-39(35)44(40)37-21-11-8-18-32(37)33-19-9-12-22-38(33)44/h3-28H,1H2,2H3/b15-4-,29-14+
InChIKeyITBJJJWKMKEVHT-QJQCJMTFSA-N
XLogP10.89
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3'-(benzenesulfonyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 122627138
4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine
CID 144864318
2'-(4-diphenylphosphorylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]
CID 153483754
7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-naphthalen-2-yl-7-phenyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 144660807
8-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-4-amine
CID 172545015
(9,9-dimethylfluoren-2-yl)-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylmethanone
CID 122627133
N-dibenzofuran-3-yl-N-phenylspiro[fluoreno[4,3-b][1]benzofuran-7,9'-xanthene]-3-amine
CID 162771437
3,7-diphenyl-10-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylphenoxazine
CID 121444463
2-[9'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-yl]-4,6-diphenyl-1,3,5-triazine;2-[3'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[3'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzofuran]-9'-yl]-4,6-diphenyl-1,3,5-triazine;methane
CID 162212925
N-(9,9'-spirobi[fluorene]-4-yl)-N-tetraphenylen-1-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-amine
CID 134524868
3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran
CID 176742443
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
CID 122627082

Frequently Asked Questions

What is the IUPAC name of 3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]?
The IUPAC name of 3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran] (CID 155112409) is 3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran].
What is the SMILES notation for 3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]?
The canonical SMILES for 3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran] is C=C/C=C(\C=C/C)P(=O)(c1ccccc1)c1ccc2oc3c4c(ccc3c2c1)C1(c2ccccc2-c2ccccc21)c1ccccc1-4.
What is the InChIKey of 3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]?
The InChIKey is ITBJJJWKMKEVHT-QJQCJMTFSA-N. The full InChI is InChI=1S/C44H31O2P/c1-3-14-29(15-4-2)47(45,30-16-6-5-7-17-30)31-24-27-41-36(28-31)34-25-26-40-42(43(34)46-41)35-20-10-13-23-39(35)44(40)37-21-11-8-18-32(37)33-19-9-12-22-38(33)44/h3-28H,1H2,2H3/b15-4-,29-14+.
What are the key properties of 3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]?
3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran] has a molecular weight of 622.70 g/mol, XLogP of 10.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran] is sourced from PubChem (CID 155112409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).