2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine

C67H43NS — CID 171402081

IUPAC2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4c5c(cc6sc7ccc(-c8ccccc8)cc7c46)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3)cc2)cc1
InChIInChI=1S/C67H43NS/c1-4-16-44(17-5-1)47-28-30-48(31-29-47)50-34-39-53(40-35-50)68(52-37-32-49(33-38-52)45-18-6-2-7-19-45)66-64-56-24-12-15-27-60(56)67(58-25-13-10-22-54(58)55-23-11-14-26-59(55)67)61(64)43-63-65(66)57-42-51(36-41-62(57)69-63)46-20-8-3-9-21-46/h1-43H
InChIKeyUNFPKSIEDBBRSV-UHFFFAOYSA-N
MW894.16 g/mol
LogP18.54
Rot. Bonds7

About 2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine

2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine (PubChem CID 171402081) has the molecular formula C67H43NS and a molecular weight of 894.16 g/mol. Its IUPAC name is 2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine.

Molecular Properties

Compound Name2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
PubChem CID171402081
Molecular FormulaC67H43NS
Molecular Weight894.16 g/mol
Exact Mass893.31
IUPAC Name2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4c5c(cc6sc7ccc(-c8ccccc8)cc7c46)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3)cc2)cc1
InChIInChI=1S/C67H43NS/c1-4-16-44(17-5-1)47-28-30-48(31-29-47)50-34-39-53(40-35-50)68(52-37-32-49(33-38-52)45-18-6-2-7-19-45)66-64-56-24-12-15-27-60(56)67(58-25-13-10-22-54(58)55-23-11-14-26-59(55)67)61(64)43-63-65(66)57-42-51(36-41-62(57)69-63)46-20-8-3-9-21-46/h1-43H
InChIKeyUNFPKSIEDBBRSV-UHFFFAOYSA-N
XLogP18.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.16
LogP ≤ 518.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
CID 171401993
N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
CID 171401587
N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine
CID 171402184
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 167177911
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
N,8-diphenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophen-2-amine
CID 138669021
2'-phenyl-N,N-bis(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 134195004
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308860
2-N-phenyl-2-N,8-N',8-N'-tris(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529798
5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
CID 134471524
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-fluorene]-4'-amine
CID 167176354
N-(10-phenylphenanthren-9-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 155303553

Frequently Asked Questions

What is the IUPAC name of 2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
The IUPAC name of 2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine (CID 171402081) is 2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine.
What is the SMILES notation for 2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
The canonical SMILES for 2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4c5c(cc6sc7ccc(-c8ccccc8)cc7c46)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3)cc2)cc1.
What is the InChIKey of 2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
The InChIKey is UNFPKSIEDBBRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43NS/c1-4-16-44(17-5-1)47-28-30-48(31-29-47)50-34-39-53(40-35-50)68(52-37-32-49(33-38-52)45-18-6-2-7-19-45)66-64-56-24-12-15-27-60(56)67(58-25-13-10-22-54(58)55-23-11-14-26-59(55)67)61(64)43-63-65(66)57-42-51(36-41-62(57)69-63)46-20-8-3-9-21-46/h1-43H.
What are the key properties of 2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine has a molecular weight of 894.16 g/mol, XLogP of 18.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine is sourced from PubChem (CID 171402081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).