5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine

C55H36F2N2S2 — CID 144614256

IUPAC5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine
SMILESCC1(C)c2cc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3F)ccc2-c2c1cc(N(c1ccc3c(c1)sc1ccccc13)c1ccccc1F)c1ccccc21
InChIInChI=1S/C55H36F2N2S2/c1-55(2)43-29-33(58(47-19-9-7-17-45(47)56)34-23-26-39-37-14-5-11-21-50(37)60-52(39)30-34)25-28-42(43)54-41-16-4-3-13-36(41)49(32-44(54)55)59(48-20-10-8-18-46(48)57)35-24-27-40-38-15-6-12-22-51(38)61-53(40)31-35/h3-32H,1-2H3
InChIKeyDSGSHYCEJVKRIV-UHFFFAOYSA-N
MW827.04 g/mol
LogP17.10
Rot. Bonds6

About 5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine

5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine (PubChem CID 144614256) has the molecular formula C55H36F2N2S2 and a molecular weight of 827.04 g/mol. Its IUPAC name is 5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine.

Molecular Properties

Compound Name5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine
PubChem CID144614256
Molecular FormulaC55H36F2N2S2
Molecular Weight827.04 g/mol
Exact Mass826.23
IUPAC Name5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine
SMILESCC1(C)c2cc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3F)ccc2-c2c1cc(N(c1ccc3c(c1)sc1ccccc13)c1ccccc1F)c1ccccc21
InChIInChI=1S/C55H36F2N2S2/c1-55(2)43-29-33(58(47-19-9-7-17-45(47)56)34-23-26-39-37-14-5-11-21-50(37)60-52(39)30-34)25-28-42(43)54-41-16-4-3-13-36(41)49(32-44(54)55)59(48-20-10-8-18-46(48)57)35-24-27-40-38-15-6-12-22-51(38)61-53(40)31-35/h3-32H,1-2H3
InChIKeyDSGSHYCEJVKRIV-UHFFFAOYSA-N
XLogP17.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-N-(2-fluorophenyl)-7,7-dimethyl-5-N-[3-methyl-4-(2-methylphenyl)phenyl]-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 144613209
N-(2-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 139568036
7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 162712053
N-(7,7-dimethylbenzo[c]fluoren-5-yl)-N-phenyldibenzothiophen-4-amine
CID 90129132
N-benzo[c]phenanthren-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 167184479
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
5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 155473570
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 70808776
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
7-(10-dibenzothiophen-2-ylanthracen-9-yl)-9,9-dimethyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine
CID 168837121
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 177274801

Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine?
The IUPAC name of 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) is 5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine.
What is the SMILES notation for 5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine?
The canonical SMILES for 5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine is CC1(C)c2cc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3F)ccc2-c2c1cc(N(c1ccc3c(c1)sc1ccccc13)c1ccccc1F)c1ccccc21.
What is the InChIKey of 5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine?
The InChIKey is DSGSHYCEJVKRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36F2N2S2/c1-55(2)43-29-33(58(47-19-9-7-17-45(47)56)34-23-26-39-37-14-5-11-21-50(37)60-52(39)30-34)25-28-42(43)54-41-16-4-3-13-36(41)49(32-44(54)55)59(48-20-10-8-18-46(48)57)35-24-27-40-38-15-6-12-22-51(38)61-53(40)31-35/h3-32H,1-2H3.
What are the key properties of 5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine?
5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine has a molecular weight of 827.04 g/mol, XLogP of 17.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine is sourced from PubChem (CID 144614256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).