N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine

C55H33NOS — CID 176583218

IUPACN-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)oc2ccccc23)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c(-c2cccc3sc4ccccc4c23)c1[2H]
InChIInChI=1S/C55H33NOS/c1-7-22-43-35(15-1)36-16-2-8-23-44(36)55(43)45-24-9-3-19-41(45)54-46(55)25-14-27-48(54)56(34-31-32-39-38-18-5-11-28-49(38)57-50(39)33-34)47-26-10-4-17-37(47)40-21-13-30-52-53(40)42-20-6-12-29-51(42)58-52/h1-33H/i4D,10D,17D,26D
InChIKeyLPWMMSAOVJWHRC-JOMNMHDTSA-N
MW759.97 g/mol
LogP15.43
Rot. Bonds4

About N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine

N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine (PubChem CID 176583218) has the molecular formula C55H33NOS and a molecular weight of 759.97 g/mol. Its IUPAC name is N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
PubChem CID176583218
Molecular FormulaC55H33NOS
Molecular Weight759.97 g/mol
Exact Mass759.25
IUPAC NameN-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)oc2ccccc23)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c(-c2cccc3sc4ccccc4c23)c1[2H]
InChIInChI=1S/C55H33NOS/c1-7-22-43-35(15-1)36-16-2-8-23-44(36)55(43)45-24-9-3-19-41(45)54-46(55)25-14-27-48(54)56(34-31-32-39-38-18-5-11-28-49(38)57-50(39)33-34)47-26-10-4-17-37(47)40-21-13-30-52-53(40)42-20-6-12-29-51(42)58-52/h1-33H/i4D,10D,17D,26D
InChIKeyLPWMMSAOVJWHRC-JOMNMHDTSA-N
XLogP15.43
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.97
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-2-amine
CID 176583237
N-dibenzothiophen-1-yl-N-(9,9-diphenylfluoren-4-yl)dibenzofuran-3-amine
CID 121424663
N-(2-dibenzofuran-1-ylphenyl)-N-(2-dibenzothiophen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 176583131
N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308861
N-dibenzofuran-3-yl-N-(9,9-diphenylfluoren-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(9,9-diphenylfluoren-4-yl)-N-phenyl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165039173
N-dibenzothiophen-3-yl-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-3-amine;N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-3-amine;N-spiro[fluorene-9,9'-thioxanthene]-3-yl-N-spiro[fluorene-9,9'-thioxanthene]-4-yldibenzofuran-3-amine
CID 160729748
N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-1-amine
CID 130463327
N-(2-dibenzothiophen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-amine
CID 176583430
N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-1-amine
CID 130463288
N-(4-phenylphenyl)-N-[4'-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]-9,9'-spirobi[fluorene]-4-yl]dibenzofuran-3-amine
CID 139352149
N-dibenzofuran-2-yl-N-dibenzothiophen-3-ylspiro[10H-acridine-9,9'-fluorene]-4'-amine
CID 166849603
N-dibenzothiophen-3-yl-N-(9,9-diphenylfluoren-4-yl)dibenzofuran-4-amine
CID 121424656

Frequently Asked Questions

What is the IUPAC name of N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine?
The IUPAC name of N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine (CID 176583218) is N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine?
The canonical SMILES for N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine is [2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)oc2ccccc23)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c(-c2cccc3sc4ccccc4c23)c1[2H].
What is the InChIKey of N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine?
The InChIKey is LPWMMSAOVJWHRC-JOMNMHDTSA-N. The full InChI is InChI=1S/C55H33NOS/c1-7-22-43-35(15-1)36-16-2-8-23-44(36)55(43)45-24-9-3-19-41(45)54-46(55)25-14-27-48(54)56(34-31-32-39-38-18-5-11-28-49(38)57-50(39)33-34)47-26-10-4-17-37(47)40-21-13-30-52-53(40)42-20-6-12-29-51(42)58-52/h1-33H/i4D,10D,17D,26D.
What are the key properties of N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine?
N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine has a molecular weight of 759.97 g/mol, XLogP of 15.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9'-spirobi[fluorene]-4-yl)-N-(2,3,4,5-tetradeuterio-6-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 176583218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).