3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine

C54H37N3OS — CID 155173000

IUPAC3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine
SMILESc1ccc(N(c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)oc2ccc(N(c4ccccc4)c4ccccc4)cc23)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C54H37N3OS/c1-6-18-38(19-7-1)55(39-20-8-2-9-21-39)43-31-33-50-48(34-43)54-49(57(41-24-12-4-13-25-41)42-26-14-5-15-27-42)35-45(36-51(54)58-50)56(40-22-10-3-11-23-40)44-30-32-47-46-28-16-17-29-52(46)59-53(47)37-44/h1-37H
InChIKeyIMKAAGMUCYJDGQ-UHFFFAOYSA-N
MW775.98 g/mol
LogP16.36
Rot. Bonds9

About 3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine

3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine (PubChem CID 155173000) has the molecular formula C54H37N3OS and a molecular weight of 775.98 g/mol. Its IUPAC name is 3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine
PubChem CID155173000
Molecular FormulaC54H37N3OS
Molecular Weight775.98 g/mol
Exact Mass775.27
IUPAC Name3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine
SMILESc1ccc(N(c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)oc2ccc(N(c4ccccc4)c4ccccc4)cc23)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C54H37N3OS/c1-6-18-38(19-7-1)55(39-20-8-2-9-21-39)43-31-33-50-48(34-43)54-49(57(41-24-12-4-13-25-41)42-26-14-5-15-27-42)35-45(36-51(54)58-50)56(40-22-10-3-11-23-40)44-30-32-47-46-28-16-17-29-52(46)59-53(47)37-44/h1-37H
InChIKeyIMKAAGMUCYJDGQ-UHFFFAOYSA-N
XLogP16.36
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.98
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
CID 146573630
3-N-dibenzofuran-3-yl-1-N-dibenzothiophen-2-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine;3-N-dibenzothiophen-2-yl-1-N-dibenzothiophen-3-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine
CID 160969253
11-N-dibenzothiophen-3-yl-9-N,9-N-diphenyl-11-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine
CID 166856034
2-N-dibenzofuran-3-yl-10-N-dibenzothiophen-3-yl-2-N,10-N-diphenylphenanthrene-2,10-diamine
CID 170410775
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933
N-[4-[4-(N-dibenzothiophen-2-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 161374051
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzofuran-2,7-diamine
CID 176781504
7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120
6-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-6-N,10-N-diphenylnaphtho[2,1-b][1]benzofuran-6,10-diamine
CID 167208628
3-N-dibenzothiophen-1-yl-3-N,8-N,8-N-triphenyl-1-N,1-N-bis(4-phenylphenyl)dibenzofuran-1,3,8-triamine;3-N-dibenzothiophen-4-yl-3-N,8-N,8-N-triphenyl-1-N,1-N-bis(4-phenylphenyl)dibenzofuran-1,3,8-triamine;7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenyl-9-[4-(N-phenylanilino)phenyl]dibenzofuran-2,7-diamine
CID 158125494
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
8-N,22-N-di(dibenzofuran-2-yl)-8-N,22-N-diphenyl-11,15,19-trithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235194

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine?
The IUPAC name of 3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine (CID 155173000) is 3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine.
What is the SMILES notation for 3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine?
The canonical SMILES for 3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine is c1ccc(N(c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)oc2ccc(N(c4ccccc4)c4ccccc4)cc23)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine?
The InChIKey is IMKAAGMUCYJDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3OS/c1-6-18-38(19-7-1)55(39-20-8-2-9-21-39)43-31-33-50-48(34-43)54-49(57(41-24-12-4-13-25-41)42-26-14-5-15-27-42)35-45(36-51(54)58-50)56(40-22-10-3-11-23-40)44-30-32-47-46-28-16-17-29-52(46)59-53(47)37-44/h1-37H.
What are the key properties of 3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine?
3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine has a molecular weight of 775.98 g/mol, XLogP of 16.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine is sourced from PubChem (CID 155173000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).