5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine

C59H44N2S — CID 163978986

IUPAC5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine
SMILESC=C1c2ccccc2-c2c1cccc2N(c1ccc2c(c1)C(C)(C)c1cc(N(c3cccc(C)c3)c3cccc4sc5ccccc5c34)c3ccccc3c1-2)c1ccccc1C
InChIInChI=1S/C59H44N2S/c1-36-17-14-19-39(33-36)61(52-28-16-30-55-58(52)47-24-11-13-29-54(47)62-55)53-35-49-56(45-23-10-8-21-43(45)53)46-32-31-40(34-48(46)59(49,4)5)60(50-26-12-6-18-37(50)2)51-27-15-25-42-38(3)41-20-7-9-22-44(41)57(42)51/h6-35H,3H2,1-2,4-5H3
InChIKeySWRUMUZUSNTTOC-UHFFFAOYSA-N
MW813.08 g/mol
LogP17.11
Rot. Bonds6

About 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine

5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine (PubChem CID 163978986) has the molecular formula C59H44N2S and a molecular weight of 813.08 g/mol. Its IUPAC name is 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine.

Molecular Properties

Compound Name5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine
PubChem CID163978986
Molecular FormulaC59H44N2S
Molecular Weight813.08 g/mol
Exact Mass812.32
IUPAC Name5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine
SMILESC=C1c2ccccc2-c2c1cccc2N(c1ccc2c(c1)C(C)(C)c1cc(N(c3cccc(C)c3)c3cccc4sc5ccccc5c34)c3ccccc3c1-2)c1ccccc1C
InChIInChI=1S/C59H44N2S/c1-36-17-14-19-39(33-36)61(52-28-16-30-55-58(52)47-24-11-13-29-54(47)62-55)53-35-49-56(45-23-10-8-21-43(45)53)46-32-31-40(34-48(46)59(49,4)5)60(50-26-12-6-18-37(50)2)51-27-15-25-42-38(3)41-20-7-9-22-44(41)57(42)51/h6-35H,3H2,1-2,4-5H3
InChIKeySWRUMUZUSNTTOC-UHFFFAOYSA-N
XLogP17.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.08
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine with MolForge

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Related Compounds

5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 90128722
N-dibenzothiophen-1-yl-9-methyl-N-(7,7,9-trimethylbenzo[c]fluoren-5-yl)carbazol-3-amine;9-ethyl-3-methyl-9H-fluorene;toluene
CID 144614559
5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine
CID 144614256
9-N,19-N-bis(9,9-dimethylfluoren-2-yl)-9-N,19-N-bis(2,5-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 171449691
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
N-(3-methylphenyl)-N-(1-naphthalen-1-ylnaphthalen-2-yl)dibenzothiophen-1-amine
CID 164774916
5-N-(9,10-didehydrophenanthren-1-yl)-7,7-dimethyl-9-N-(2-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 90128670
12,12,22,22-tetramethyl-9-N,19-N-bis(2-methylphenyl)-9-N,19-N-bis(4-propan-2-ylphenyl)hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 171449195
2,9-diethyl-9H-fluorene;ethane;2-methyldibenzothiophene;7,7,9-trimethyl-N,N-bis(3-methylphenyl)benzo[c]fluoren-5-amine
CID 144614565
N-(7,7-dimethylbenzo[c]fluoren-5-yl)-N-phenyldibenzothiophen-4-amine
CID 90129132
N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(1-naphthalen-2-ylnaphthalen-2-yl)dibenzothiophen-1-amine
CID 164774642
4,6,6,10,12,12-hexamethyl-2-N,8-N-bis(2-methylphenyl)-2-N,8-N-bis(3-methylphenyl)indeno[1,2-b]fluorene-2,8-diamine
CID 58232463

Frequently Asked Questions

What is the IUPAC name of 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine?
The IUPAC name of 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine (CID 163978986) is 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine.
What is the SMILES notation for 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine?
The canonical SMILES for 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine is C=C1c2ccccc2-c2c1cccc2N(c1ccc2c(c1)C(C)(C)c1cc(N(c3cccc(C)c3)c3cccc4sc5ccccc5c34)c3ccccc3c1-2)c1ccccc1C.
What is the InChIKey of 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine?
The InChIKey is SWRUMUZUSNTTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2S/c1-36-17-14-19-39(33-36)61(52-28-16-30-55-58(52)47-24-11-13-29-54(47)62-55)53-35-49-56(45-23-10-8-21-43(45)53)46-32-31-40(34-48(46)59(49,4)5)60(50-26-12-6-18-37(50)2)51-27-15-25-42-38(3)41-20-7-9-22-44(41)57(42)51/h6-35H,3H2,1-2,4-5H3.
What are the key properties of 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine?
5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine has a molecular weight of 813.08 g/mol, XLogP of 17.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-dibenzothiophen-1-yl-7,7-dimethyl-9-N-(9-methylidenefluoren-4-yl)-9-N-(2-methylphenyl)-5-N-(3-methylphenyl)benzo[c]fluorene-5,9-diamine is sourced from PubChem (CID 163978986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).