3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine

C59H38N2S — CID 168775392

IUPAC3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine
SMILESc1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3c2c(N(c2ccccc2)c2ccccc2)cc2ccccc32)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C59H38N2S/c1-4-19-40(20-5-1)60(44-32-34-48-47-27-14-17-31-55(47)62-56(48)38-44)43-33-35-53-50(37-43)46-26-12-15-29-51(46)59(53)52-30-16-13-28-49(52)57-45-25-11-10-18-39(45)36-54(58(57)59)61(41-21-6-2-7-22-41)42-23-8-3-9-24-42/h1-38H
InChIKeyLDWMMBCMMWVVTH-UHFFFAOYSA-N
MW807.03 g/mol
LogP16.49
Rot. Bonds6

About 3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine

3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine (PubChem CID 168775392) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine.

Molecular Properties

Compound Name3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine
PubChem CID168775392
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC Name3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine
SMILESc1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3c2c(N(c2ccccc2)c2ccccc2)cc2ccccc32)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C59H38N2S/c1-4-19-40(20-5-1)60(44-32-34-48-47-27-14-17-31-55(47)62-56(48)38-44)43-33-35-53-50(37-43)46-26-12-15-29-51(46)59(53)52-30-16-13-28-49(52)57-45-25-11-10-18-39(45)36-54(58(57)59)61(41-21-6-2-7-22-41)42-23-8-3-9-24-42/h1-38H
InChIKeyLDWMMBCMMWVVTH-UHFFFAOYSA-N
XLogP16.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-N'-(9,9-dimethylfluoren-3-yl)-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine
CID 168775124
3-N'-naphthalen-2-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine
CID 168775472
6-N-(9,9-diphenylfluoren-3-yl)-4-N',4-N',6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-4',6-diamine
CID 168775466
4-N'-dibenzothiophen-4-yl-4-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-4',6-diamine
CID 168775342
N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
CID 177100291
N-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-3-amine
CID 156664688
3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine
CID 168791648
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
CID 167230322
3-N',6-N,6-N-triphenyl-3-N'-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-3'-ylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine
CID 168775478
N-(9,9-diphenylfluoren-3-yl)-N-phenanthren-9-yldibenzothiophen-2-amine
CID 155305066
2-N'-(9,9-dimethylfluoren-4-yl)-2-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-2',6-diamine
CID 168774947

Frequently Asked Questions

What is the IUPAC name of 3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine?
The IUPAC name of 3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine (CID 168775392) is 3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine.
What is the SMILES notation for 3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine?
The canonical SMILES for 3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine is c1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3c2c(N(c2ccccc2)c2ccccc2)cc2ccccc32)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine?
The InChIKey is LDWMMBCMMWVVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-4-19-40(20-5-1)60(44-32-34-48-47-27-14-17-31-55(47)62-56(48)38-44)43-33-35-53-50(37-43)46-26-12-15-29-51(46)59(53)52-30-16-13-28-49(52)57-45-25-11-10-18-39(45)36-54(58(57)59)61(41-21-6-2-7-22-41)42-23-8-3-9-24-42/h1-38H.
What are the key properties of 3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine?
3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine has a molecular weight of 807.03 g/mol, XLogP of 16.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine is sourced from PubChem (CID 168775392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).