N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine

C62H42N2S — CID 164793862

IUPACN-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21
InChIInChI=1S/C62H42N2S/c1-61(2)50-24-9-6-21-45(50)48-36-41(30-33-51(48)61)63(42-32-35-57-49(37-42)46-22-8-12-28-56(46)64(57)40-18-4-3-5-19-40)43-31-34-54-59(38-43)65-58-29-13-11-26-53(58)62(54)52-25-10-7-20-44(52)47-23-14-16-39-17-15-27-55(62)60(39)47/h3-38H,1-2H3
InChIKeyKEEHJGKXNYMXIB-UHFFFAOYSA-N
MW847.10 g/mol
LogP16.54
Rot. Bonds4

About N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine

N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine (PubChem CID 164793862) has the molecular formula C62H42N2S and a molecular weight of 847.10 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
PubChem CID164793862
Molecular FormulaC62H42N2S
Molecular Weight847.10 g/mol
Exact Mass846.31
IUPAC NameN-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21
InChIInChI=1S/C62H42N2S/c1-61(2)50-24-9-6-21-45(50)48-36-41(30-33-51(48)61)63(42-32-35-57-49(37-42)46-22-8-12-28-56(46)64(57)40-18-4-3-5-19-40)43-31-34-54-59(38-43)65-58-29-13-11-26-53(58)62(54)52-25-10-7-20-44(52)47-23-14-16-39-17-15-27-55(62)60(39)47/h3-38H,1-2H3
InChIKeyKEEHJGKXNYMXIB-UHFFFAOYSA-N
XLogP16.54
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.10
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine;N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine
CID 165052697
N-naphthalen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
CID 164794575
N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164794703
N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-(4-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3'-yl)carbazol-3-amine;N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine;N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine
CID 165027875
N-dibenzothiophen-2-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164794241
N,N-bis(9,9-dimethylfluoren-3-yl)-9-phenylcarbazol-3-amine
CID 90261832
N,9-diphenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3-ylcarbazol-3-amine
CID 164794018
N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine;9-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine;9-(9,9-dimethylfluoren-3-yl)-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
CID 164961963
N,9-diphenyl-N-(9,9'-spirobi[fluorene]-3-yl)carbazol-3-amine
CID 126538335
N-dibenzothiophen-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
CID 164794564
1-N-(9,9-dimethylfluoren-3-yl)-1-N,4-N-bis(4-methylphenyl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 71249275
9-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-3-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylcarbazol-2-amine
CID 138477473

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine (CID 164793862) is N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)Sc3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine?
The InChIKey is KEEHJGKXNYMXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2S/c1-61(2)50-24-9-6-21-45(50)48-36-41(30-33-51(48)61)63(42-32-35-57-49(37-42)46-22-8-12-28-56(46)64(57)40-18-4-3-5-19-40)43-31-34-54-59(38-43)65-58-29-13-11-26-53(58)62(54)52-25-10-7-20-44(52)47-23-14-16-39-17-15-27-55(62)60(39)47/h3-38H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine?
N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine has a molecular weight of 847.10 g/mol, XLogP of 16.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-3-amine is sourced from PubChem (CID 164793862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).