N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine

C77H54N2S — CID 174165870

IUPACN-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine
SMILESCN(c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1ccc1c2sc2ccccc21)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cc1-c1ccccc1
InChIInChI=1S/C77H54N2S/c1-76(2)66-26-14-10-22-58(66)60-41-39-57(48-71(60)76)79(54-35-30-50(31-36-54)49-18-6-4-7-19-49)55-37-32-51(33-38-55)53-34-45-72(64(46-53)52-20-8-5-9-21-52)78(3)56-40-43-69-65(47-56)59-23-11-15-27-67(59)77(69)68-28-16-12-25-63(68)74-70(77)44-42-62-61-24-13-17-29-73(61)80-75(62)74/h4-48H,1-3H3
InChIKeyWGNZQGHJOFCRPV-UHFFFAOYSA-N
MW1039.36 g/mol
LogP20.94
Rot. Bonds8

About N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine

N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine (PubChem CID 174165870) has the molecular formula C77H54N2S and a molecular weight of 1039.36 g/mol. Its IUPAC name is N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine.

Molecular Properties

Compound NameN-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine
PubChem CID174165870
Molecular FormulaC77H54N2S
Molecular Weight1039.36 g/mol
Exact Mass1038.40
IUPAC NameN-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine
SMILESCN(c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1ccc1c2sc2ccccc21)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cc1-c1ccccc1
InChIInChI=1S/C77H54N2S/c1-76(2)66-26-14-10-22-58(66)60-41-39-57(48-71(60)76)79(54-35-30-50(31-36-54)49-18-6-4-7-19-49)55-37-32-51(33-38-55)53-34-45-72(64(46-53)52-20-8-5-9-21-52)78(3)56-40-43-69-65(47-56)59-23-11-15-27-67(59)77(69)68-28-16-12-25-63(68)74-70(77)44-42-62-61-24-13-17-29-73(61)80-75(62)74/h4-48H,1-3H3
InChIKeyWGNZQGHJOFCRPV-UHFFFAOYSA-N
XLogP20.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.36
LogP ≤ 520.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463220
N,N-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130462449
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]triphenylen-2-amine;N-(9,9-dimethylfluoren-2-yl)-4-phenyl-N-triphenylen-2-yldibenzothiophen-3-amine;N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine;4-phenyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine;4-phenyl-N-(4-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-3-amine
CID 160539416
N-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
CID 118405241
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]fluoren-2-amine
CID 135277566
N-[4-[9,9-bis(4-dibenzothiophen-4-ylphenyl)fluoren-4-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164769029
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
N-(9,9-dimethylfluoren-2-yl)-7-phenyl-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]-2'-amine
CID 134195020
N-(4-naphthalen-2-ylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine
CID 130266206
N-(9,9-dimethylfluoren-2-yl)-N-(2,4-diphenylphenyl)-2-phenyldibenzothiophen-4-amine
CID 140919518
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-phenyldibenzothiophen-3-amine;N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 159294805
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzothiophen-3-amine
CID 142480678

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine?
The IUPAC name of N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine (CID 174165870) is N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine.
What is the SMILES notation for N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine?
The canonical SMILES for N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine is CN(c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1ccc1c2sc2ccccc21)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cc1-c1ccccc1.
What is the InChIKey of N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine?
The InChIKey is WGNZQGHJOFCRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H54N2S/c1-76(2)66-26-14-10-22-58(66)60-41-39-57(48-71(60)76)79(54-35-30-50(31-36-54)49-18-6-4-7-19-49)55-37-32-51(33-38-55)53-34-45-72(64(46-53)52-20-8-5-9-21-52)78(3)56-40-43-69-65(47-56)59-23-11-15-27-67(59)77(69)68-28-16-12-25-63(68)74-70(77)44-42-62-61-24-13-17-29-73(61)80-75(62)74/h4-48H,1-3H3.
What are the key properties of N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine?
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine has a molecular weight of 1039.36 g/mol, XLogP of 20.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine is sourced from PubChem (CID 174165870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).