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

C61H40N2S — CID 134529809

IUPAC2-N-(4-naphthalen-1-ylphenyl)-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
SMILESc1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3c(c2)C2(c4ccccc4-3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c2sc2ccccc32)cc1
InChIInChI=1S/C61H40N2S/c1-4-19-43(20-5-1)62(44-21-6-2-7-22-44)48-36-38-53-57(40-48)61(60-59(53)54-27-13-15-30-58(54)64-60)55-29-14-12-26-51(55)52-37-35-47(39-56(52)61)63(45-23-8-3-9-24-45)46-33-31-42(32-34-46)50-28-16-18-41-17-10-11-25-49(41)50/h1-40H
InChIKeyDOIKLUVJAYMHRK-UHFFFAOYSA-N
MW833.07 g/mol
LogP17.00
Rot. Bonds7

About 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

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 (PubChem CID 134529809) has the molecular formula C61H40N2S and a molecular weight of 833.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-N-(4-naphthalen-1-ylphenyl)-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
PubChem CID134529809
Molecular FormulaC61H40N2S
Molecular Weight833.07 g/mol
Exact Mass832.29
IUPAC Name2-N-(4-naphthalen-1-ylphenyl)-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
SMILESc1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3c(c2)C2(c4ccccc4-3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c2sc2ccccc32)cc1
InChIInChI=1S/C61H40N2S/c1-4-19-43(20-5-1)62(44-21-6-2-7-22-44)48-36-38-53-57(40-48)61(60-59(53)54-27-13-15-30-58(54)64-60)55-29-14-12-26-51(55)52-37-35-47(39-56(52)61)63(45-23-8-3-9-24-45)46-33-31-42(32-34-46)50-28-16-18-41-17-10-11-25-49(41)50/h1-40H
InChIKeyDOIKLUVJAYMHRK-UHFFFAOYSA-N
XLogP17.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.07
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-amine
CID 134551462
N-[4-(5-naphthalen-1-ylnaphthalen-1-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114131
N-(4-naphthalen-1-ylphenyl)-N-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134240776
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-(4-naphthalen-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 170421393
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3c(c2)C2(c4ccccc4-3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c2sc2ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is DOIKLUVJAYMHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N2S/c1-4-19-43(20-5-1)62(44-21-6-2-7-22-44)48-36-38-53-57(40-48)61(60-59(53)54-27-13-15-30-58(54)64-60)55-29-14-12-26-51(55)52-37-35-47(39-56(52)61)63(45-23-8-3-9-24-45)46-33-31-42(32-34-46)50-28-16-18-41-17-10-11-25-49(41)50/h1-40H.
What are the key properties of 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?
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 has a molecular weight of 833.07 g/mol, XLogP of 17.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134529809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).