(3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide

C70H88O5P+ — CID 163321202

IUPAC(3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide
SMILESCc1cc(C(C)(C)C)cc(C2(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)O[P+](=O)OC(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@H]3OC4(O[C@@H]32)c2ccccc2-c2ccccc24)c1
InChIInChI=1S/C70H88O5P/c1-43-31-44(61(2,3)4)36-51(32-43)68(52-37-45(62(5,6)7)33-46(38-52)63(8,9)10)59-60(73-70(72-59)57-29-25-23-27-55(57)56-28-24-26-30-58(56)70)69(75-76(71)74-68,53-39-47(64(11,12)13)34-48(40-53)65(14,15)16)54-41-49(66(17,18)19)35-50(42-54)67(20,21)22/h23-42,59-60H,1-22H3/q+1/t59-,60-,68?/m0/s1
InChIKeyBTLNUMMLAUOKDP-WFVONLQZSA-N
MW1040.44 g/mol
LogP18.63
Rot. Bonds4

About (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide

(3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide (PubChem CID 163321202) has the molecular formula C70H88O5P+ and a molecular weight of 1040.44 g/mol. Its IUPAC name is (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide.

Molecular Properties

Compound Name(3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide
PubChem CID163321202
Molecular FormulaC70H88O5P+
Molecular Weight1040.44 g/mol
Exact Mass1039.64
IUPAC Name(3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide
SMILESCc1cc(C(C)(C)C)cc(C2(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)O[P+](=O)OC(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@H]3OC4(O[C@@H]32)c2ccccc2-c2ccccc24)c1
InChIInChI=1S/C70H88O5P/c1-43-31-44(61(2,3)4)36-51(32-43)68(52-37-45(62(5,6)7)33-46(38-52)63(8,9)10)59-60(73-70(72-59)57-29-25-23-27-55(57)56-28-24-26-30-58(56)70)69(75-76(71)74-68,53-39-47(64(11,12)13)34-48(40-53)65(14,15)16)54-41-49(66(17,18)19)35-50(42-54)67(20,21)22/h23-42,59-60H,1-22H3/q+1/t59-,60-,68?/m0/s1
InChIKeyBTLNUMMLAUOKDP-WFVONLQZSA-N
XLogP18.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.44
LogP ≤ 518.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide with MolForge

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Related Compounds

1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
CID 165052129
(3'R)-3'-methylspiro[fluorene-9,2'-oxirane]
CID 101107078
9,9-bis[3-[3-tert-butyl-5-(3-phenylphenyl)phenyl]phenyl]fluorene
CID 140873472
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536
9-[3,5-bis(3-phenylphenyl)phenyl]-9-(3-methyl-5-phenylphenyl)fluorene
CID 171757298
9,9-bis(4-methylphenyl)fluorene;1,3-ditert-butylbenzene;9,9-dimethylfluorene;[4-(4-methylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 159463242
benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
CID 174888195
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
1',3'-ditert-butyl-7'-methyl-9,9'-spirobi[fluorene]
CID 163289482
9,9-bis(4-tert-butylphenyl)-N-[9-(3,5-dimethylphenyl)-9-phenylfluoren-2-yl]-N-phenylfluoren-2-amine
CID 177067384
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide?
The IUPAC name of (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide (CID 163321202) is (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide.
What is the SMILES notation for (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide?
The canonical SMILES for (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide is Cc1cc(C(C)(C)C)cc(C2(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)O[P+](=O)OC(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[C@H]3OC4(O[C@@H]32)c2ccccc2-c2ccccc24)c1.
What is the InChIKey of (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide?
The InChIKey is BTLNUMMLAUOKDP-WFVONLQZSA-N. The full InChI is InChI=1S/C70H88O5P/c1-43-31-44(61(2,3)4)36-51(32-43)68(52-37-45(62(5,6)7)33-46(38-52)63(8,9)10)59-60(73-70(72-59)57-29-25-23-27-55(57)56-28-24-26-30-58(56)70)69(75-76(71)74-68,53-39-47(64(11,12)13)34-48(40-53)65(14,15)16)54-41-49(66(17,18)19)35-50(42-54)67(20,21)22/h23-42,59-60H,1-22H3/q+1/t59-,60-,68?/m0/s1.
What are the key properties of (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide?
(3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide has a molecular weight of 1040.44 g/mol, XLogP of 18.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-8-(3-tert-butyl-5-methylphenyl)-4,4,8-tris(3,5-ditert-butylphenyl)spiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium-2,9'-fluorene] 6-oxide is sourced from PubChem (CID 163321202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).