5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide

C47H42O4P2 — CID 66556665

IUPAC5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide
SMILESCc1cc2c(c(P3(=O)c4ccccc4-c4ccccc43)c1)OC1(CC2(C)C)CC(C)(C)c2cc(C)cc(P3(=O)c4ccccc4-c4ccccc43)c2O1
InChIInChI=1S/C47H42O4P2/c1-29-23-35-43(41(25-29)52(48)37-19-11-7-15-31(37)32-16-8-12-20-38(32)52)50-47(27-45(35,3)4)28-46(5,6)36-24-30(2)26-42(44(36)51-47)53(49)39-21-13-9-17-33(39)34-18-10-14-22-40(34)53/h7-26H,27-28H2,1-6H3
InChIKeyKQCXGQAVFLBEOQ-UHFFFAOYSA-N
MW732.80 g/mol
LogP9.06
Rot. Bonds2

About 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide

5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide (PubChem CID 66556665) has the molecular formula C47H42O4P2 and a molecular weight of 732.80 g/mol. Its IUPAC name is 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide.

Molecular Properties

Compound Name5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide
PubChem CID66556665
Molecular FormulaC47H42O4P2
Molecular Weight732.80 g/mol
Exact Mass732.26
IUPAC Name5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide
SMILESCc1cc2c(c(P3(=O)c4ccccc4-c4ccccc43)c1)OC1(CC2(C)C)CC(C)(C)c2cc(C)cc(P3(=O)c4ccccc4-c4ccccc43)c2O1
InChIInChI=1S/C47H42O4P2/c1-29-23-35-43(41(25-29)52(48)37-19-11-7-15-31(37)32-16-8-12-20-38(32)52)50-47(27-45(35,3)4)28-46(5,6)36-24-30(2)26-42(44(36)51-47)53(49)39-21-13-9-17-33(39)34-18-10-14-22-40(34)53/h7-26H,27-28H2,1-6H3
InChIKeyKQCXGQAVFLBEOQ-UHFFFAOYSA-N
XLogP9.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide with MolForge

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Related Compounds

N-[8'-(benzylideneamino)-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl]-1-phenylmethanimine
CID 25185727
8,8'-bis[di(propan-2-yl)phosphoryl]-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]
CID 66556836
ditert-butyl-(8'-ditert-butylphosphanyl-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl)phosphane
CID 127262821
(4S)-4-tert-butyl-2-[8'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4,4,4',4',6,6'-hexamethyl-2,2'-spirobi[3H-chromene]-8-yl]-4,5-dihydro-1,3-oxazole
CID 102288659
2,4,6-trimethylbenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 142007672
2-(5-oxobenzo[b]phosphindol-5-yl)phenol
CID 121248397
6-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide;1,4-xylene
CID 158354295
2,2,4,4,6-pentamethyl-3H-chromene-8-carbonitrile
CID 59113730
3-(5-oxobenzo[b]phosphindol-5-yl)-1H-pyridin-2-one
CID 151869255
2,2,4,4-tetramethyl-1-phenyl-3H-phosphinoline 1-oxide
CID 71385233
2,2,4,6,6,9-hexamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene
CID 177102156
2,10,10-trimethyl-9H-phenanthrene
CID 175802483

Frequently Asked Questions

What is the IUPAC name of 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide?
The IUPAC name of 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide (CID 66556665) is 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide.
What is the SMILES notation for 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide?
The canonical SMILES for 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide is Cc1cc2c(c(P3(=O)c4ccccc4-c4ccccc43)c1)OC1(CC2(C)C)CC(C)(C)c2cc(C)cc(P3(=O)c4ccccc4-c4ccccc43)c2O1.
What is the InChIKey of 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide?
The InChIKey is KQCXGQAVFLBEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42O4P2/c1-29-23-35-43(41(25-29)52(48)37-19-11-7-15-31(37)32-16-8-12-20-38(32)52)50-47(27-45(35,3)4)28-46(5,6)36-24-30(2)26-42(44(36)51-47)53(49)39-21-13-9-17-33(39)34-18-10-14-22-40(34)53/h7-26H,27-28H2,1-6H3.
What are the key properties of 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide?
5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide has a molecular weight of 732.80 g/mol, XLogP of 9.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4,4',4',6,6'-hexamethyl-8'-(5-oxobenzo[b]phosphindol-5-yl)-2,2'-spirobi[3H-chromene]-8-yl]benzo[b]phosphindole 5-oxide is sourced from PubChem (CID 66556665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).