N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine

C54H37NOS — CID 155061866

IUPACN-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine
SMILESCC1(C)c2cc(-c3cc4ccccc4o3)ccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)-c3ccccc3C43c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C54H37NOS/c1-53(2)47-30-35(50-31-34-14-6-11-21-49(34)56-50)24-27-40(47)41-28-25-38(33-48(41)53)55(36-15-4-3-5-16-36)37-26-29-44-42(32-37)39-17-7-8-18-43(39)54(44)45-19-9-12-22-51(45)57-52-23-13-10-20-46(52)54/h3-33H,1-2H3
InChIKeyMQZXIGHNCMNRBV-UHFFFAOYSA-N
MW747.96 g/mol
LogP14.70
Rot. Bonds4

About N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine

N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine (PubChem CID 155061866) has the molecular formula C54H37NOS and a molecular weight of 747.96 g/mol. Its IUPAC name is N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine.

Molecular Properties

Compound NameN-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine
PubChem CID155061866
Molecular FormulaC54H37NOS
Molecular Weight747.96 g/mol
Exact Mass747.26
IUPAC NameN-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine
SMILESCC1(C)c2cc(-c3cc4ccccc4o3)ccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)-c3ccccc3C43c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C54H37NOS/c1-53(2)47-30-35(50-31-34-14-6-11-21-49(34)56-50)24-27-40(47)41-28-25-38(33-48(41)53)55(36-15-4-3-5-16-36)37-26-29-44-42(32-37)39-17-7-8-18-43(39)54(44)45-19-9-12-22-51(45)57-52-23-13-10-20-46(52)54/h3-33H,1-2H3
InChIKeyMQZXIGHNCMNRBV-UHFFFAOYSA-N
XLogP14.70
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.96
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1-benzofuran-2-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 122487904
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-3-amine
CID 138476081
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794037
N-[9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-yl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 166663855
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine
CID 164794740
4-N-(9,9-dimethylfluoren-2-yl)-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-1-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 138667384
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476029
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138477727
N-(4-naphthalen-2-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-3-amine
CID 138476072
9,9-dimethyl-N-phenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-3'-amine
CID 142480942
N-(9,9-dimethylfluoren-2-yl)-2'-phenyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 129259092
N-(3-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-3-amine
CID 138476010

Frequently Asked Questions

What is the IUPAC name of N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine?
The IUPAC name of N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine (CID 155061866) is N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine.
What is the SMILES notation for N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine?
The canonical SMILES for N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine is CC1(C)c2cc(-c3cc4ccccc4o3)ccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)-c3ccccc3C43c4ccccc4Sc4ccccc43)cc21.
What is the InChIKey of N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine?
The InChIKey is MQZXIGHNCMNRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37NOS/c1-53(2)47-30-35(50-31-34-14-6-11-21-49(34)56-50)24-27-40(47)41-28-25-38(33-48(41)53)55(36-15-4-3-5-16-36)37-26-29-44-42(32-37)39-17-7-8-18-43(39)54(44)45-19-9-12-22-51(45)57-52-23-13-10-20-46(52)54/h3-33H,1-2H3.
What are the key properties of N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine?
N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine has a molecular weight of 747.96 g/mol, XLogP of 14.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-benzofuran-2-yl)-9,9-dimethylfluoren-2-yl]-N-phenylspiro[fluorene-9,9'-thioxanthene]-3-amine is sourced from PubChem (CID 155061866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).