2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]

C50H38O2P2 — CID 134550611

IUPAC2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]
SMILESCC1=CCC(P(=O)(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(P(=O)(c4ccccc4)c4ccccc4)ccc2-3)C=C1
InChIInChI=1S/C50H38O2P2/c1-35-25-27-39(28-26-35)54(52,38-19-9-4-10-20-38)41-30-32-45-44-31-29-40(53(51,36-15-5-2-6-16-36)37-17-7-3-8-18-37)33-48(44)50(49(45)34-41)46-23-13-11-21-42(46)43-22-12-14-24-47(43)50/h2-27,29-34,39H,28H2,1H3
InChIKeyIJDWPINTSMWLSN-UHFFFAOYSA-N
MW732.80 g/mol
LogP10.26
Rot. Bonds6

About 2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]

2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene] (PubChem CID 134550611) has the molecular formula C50H38O2P2 and a molecular weight of 732.80 g/mol. Its IUPAC name is 2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]
PubChem CID134550611
Molecular FormulaC50H38O2P2
Molecular Weight732.80 g/mol
Exact Mass732.23
IUPAC Name2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]
SMILESCC1=CCC(P(=O)(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(P(=O)(c4ccccc4)c4ccccc4)ccc2-3)C=C1
InChIInChI=1S/C50H38O2P2/c1-35-25-27-39(28-26-35)54(52,38-19-9-4-10-20-38)41-30-32-45-44-31-29-40(53(51,36-15-5-2-6-16-36)37-17-7-3-8-18-37)33-48(44)50(49(45)34-41)46-23-13-11-21-42(46)43-22-12-14-24-47(43)50/h2-27,29-34,39H,28H2,1H3
InChIKeyIJDWPINTSMWLSN-UHFFFAOYSA-N
XLogP10.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]
CID 176589935
7-[phenyl(spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phosphoryl]spiro[3,4-dihydrofluorene-9,9'-fluorene]
CID 129311396
2'-diphenylphosphoryl-4'-methyl-9,9'-spirobi[fluorene]
CID 123272596
2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene]
CID 88865297
phenyl-[6,6,12,12-tetramethyl-2-[phenyl(9,9'-spirobi[fluorene]-2-yl)phosphoryl]-6a,7,8,10a-tetrahydroindeno[1,2-b]fluoren-8-yl]phosphane
CID 134405396
(2R)-2,7-bis(diphenylphosphoryl)-2'-methylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-fluorene]
CID 134550587
2'-(4-diphenylphosphorylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]
CID 153483754
3-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-ol
CID 146367956
20-diphenylphosphoryl-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 138741697
3'-(4-diphenylphosphorylphenyl)spiro[fluorene-9,9'-xanthene]
CID 137388643
2'-(4-diphenylphosphorylphenyl)spiro[fluorene-9,9'-xanthene]
CID 137388508
bis(9,9-diphenylfluoren-2-yl)-methylidene-phenyl-λ5-phosphane
CID 158054425

Frequently Asked Questions

What is the IUPAC name of 2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]?
The IUPAC name of 2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene] (CID 134550611) is 2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene].
What is the SMILES notation for 2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]?
The canonical SMILES for 2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene] is CC1=CCC(P(=O)(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(P(=O)(c4ccccc4)c4ccccc4)ccc2-3)C=C1.
What is the InChIKey of 2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]?
The InChIKey is IJDWPINTSMWLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38O2P2/c1-35-25-27-39(28-26-35)54(52,38-19-9-4-10-20-38)41-30-32-45-44-31-29-40(53(51,36-15-5-2-6-16-36)37-17-7-3-8-18-37)33-48(44)50(49(45)34-41)46-23-13-11-21-42(46)43-22-12-14-24-47(43)50/h2-27,29-34,39H,28H2,1H3.
What are the key properties of 2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]?
2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene] has a molecular weight of 732.80 g/mol, XLogP of 10.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 134550611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).