2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane

C69H48N2S — CID 145291336

IUPAC2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane
SMILESCC.c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4cc(N(c5ccccc5)c5cccc6ccccc56)ccc4-c4c3sc3ccccc43)cc2)c#1
InChIInChI=1S/C67H42N2S.C2H6/c1-4-17-45(18-5-1)47-31-35-51(36-32-47)68(52-37-33-48(34-38-52)46-19-6-2-7-20-46)53-39-41-57-56-26-12-14-28-60(56)67(61(57)43-53)62-44-54(40-42-58(62)65-59-27-13-15-30-64(59)70-66(65)67)69(50-23-8-3-9-24-50)63-29-16-22-49-21-10-11-25-55(49)63;1-2/h1-6,8-19,21-44H;1-2H3
InChIKeyHGTNQFTYYHOUCM-UHFFFAOYSA-N
MW937.22 g/mol
LogP19.30
Rot. Bonds8

About 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane

2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane (PubChem CID 145291336) has the molecular formula C69H48N2S and a molecular weight of 937.22 g/mol. Its IUPAC name is 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane.

Molecular Properties

Compound Name2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane
PubChem CID145291336
Molecular FormulaC69H48N2S
Molecular Weight937.22 g/mol
Exact Mass936.35
IUPAC Name2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane
SMILESCC.c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4cc(N(c5ccccc5)c5cccc6ccccc56)ccc4-c4c3sc3ccccc43)cc2)c#1
InChIInChI=1S/C67H42N2S.C2H6/c1-4-17-45(18-5-1)47-31-35-51(36-32-47)68(52-37-33-48(34-38-52)46-19-6-2-7-20-46)53-39-41-57-56-26-12-14-28-60(56)67(61(57)43-53)62-44-54(40-42-58(62)65-59-27-13-15-30-64(59)70-66(65)67)69(50-23-8-3-9-24-50)63-29-16-22-49-21-10-11-25-55(49)63;1-2/h1-6,8-19,21-44H;1-2H3
InChIKeyHGTNQFTYYHOUCM-UHFFFAOYSA-N
XLogP19.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.22
LogP ≤ 519.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane with MolForge

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Related Compounds

2-N-naphthalen-1-yl-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529814
1-N-naphthalen-1-yl-1-N,8-N'-diphenyl-8-N'-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-1,8'-diamine
CID 134530028
8-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529815
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
2-N-(4-naphthalen-1-ylphenyl)-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529809
9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine
CID 134530034
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-amine
CID 134551462
1-N,1-N,4-N-triphenyl-4-N-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylbenzene-1,4-diamine
CID 134551493
N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-7'-amine
CID 134530054
2-carbazol-9-yl-N,N-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-amine;2-N,8-N'-dinaphthalen-1-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;2-N,8-N'-dinaphthalen-2-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;8-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;8-N'-naphthalen-1-yl-2-N,2-N,8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 162239348
methane;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 162139097
(9S)-2-N-(9,9-diphenylfluoren-2-yl)-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134533543

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane?
The IUPAC name of 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane (CID 145291336) is 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane.
What is the SMILES notation for 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane?
The canonical SMILES for 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane is CC.c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4cc(N(c5ccccc5)c5cccc6ccccc56)ccc4-c4c3sc3ccccc43)cc2)c#1.
What is the InChIKey of 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane?
The InChIKey is HGTNQFTYYHOUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N2S.C2H6/c1-4-17-45(18-5-1)47-31-35-51(36-32-47)68(52-37-33-48(34-38-52)46-19-6-2-7-20-46)53-39-41-57-56-26-12-14-28-60(56)67(61(57)43-53)62-44-54(40-42-58(62)65-59-27-13-15-30-64(59)70-66(65)67)69(50-23-8-3-9-24-50)63-29-16-22-49-21-10-11-25-55(49)63;1-2/h1-6,8-19,21-44H;1-2H3.
What are the key properties of 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane?
2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane has a molecular weight of 937.22 g/mol, XLogP of 19.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-8-N'-naphthalen-1-yl-8-N'-phenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine;ethane is sourced from PubChem (CID 145291336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).