N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine

C53H35NOS — CID 177280608

IUPACN-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4oc5ccccc5c4c3-c3cc4ccccc4c4ccccc34)cc21
InChIInChI=1S/C53H35NOS/c1-53(2)44-20-10-7-17-38(44)39-25-23-33(30-45(39)53)54(34-24-26-41-40-18-9-12-22-49(40)56-50(41)31-34)46-27-28-48-52(42-19-8-11-21-47(42)55-48)51(46)43-29-32-13-3-4-14-35(32)36-15-5-6-16-37(36)43/h3-31H,1-2H3
InChIKeyKXPIUBQGFAQNSE-UHFFFAOYSA-N
MW733.94 g/mol
LogP15.70
Rot. Bonds4

About N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine

N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine (PubChem CID 177280608) has the molecular formula C53H35NOS and a molecular weight of 733.94 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine
PubChem CID177280608
Molecular FormulaC53H35NOS
Molecular Weight733.94 g/mol
Exact Mass733.24
IUPAC NameN-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4oc5ccccc5c4c3-c3cc4ccccc4c4ccccc34)cc21
InChIInChI=1S/C53H35NOS/c1-53(2)44-20-10-7-17-38(44)39-25-23-33(30-45(39)53)54(34-24-26-41-40-18-9-12-22-49(40)56-50(41)31-34)46-27-28-48-52(42-19-8-11-21-47(42)55-48)51(46)43-29-32-13-3-4-14-35(32)36-15-5-6-16-37(36)43/h3-31H,1-2H3
InChIKeyKXPIUBQGFAQNSE-UHFFFAOYSA-N
XLogP15.70
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)dibenzofuran-2-amine
CID 177280648
N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 177280924
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-(3,5-diphenylphenyl)dibenzofuran-2-amine
CID 177281165
N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yl-N-(3-phenylphenyl)dibenzofuran-2-amine
CID 177280624
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 177274801
N,N-bis(9,9-dimethylfluoren-2-yl)-1-phenanthren-3-yldibenzofuran-2-amine
CID 177281265
N-(9,9-dimethylfluoren-2-yl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-yl)dibenzofuran-2-amine
CID 130464947
N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
CID 155220976
N-(3-dibenzofuran-2-yl-2-phenanthren-9-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
CID 177274937
N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 176583109
N-(9,9-dimethylfluoren-2-yl)-1-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-2-amine
CID 177280598
N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 134464879

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine (CID 177280608) is N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4oc5ccccc5c4c3-c3cc4ccccc4c4ccccc34)cc21.
What is the InChIKey of N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine?
The InChIKey is KXPIUBQGFAQNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35NOS/c1-53(2)44-20-10-7-17-38(44)39-25-23-33(30-45(39)53)54(34-24-26-41-40-18-9-12-22-49(40)56-50(41)31-34)46-27-28-48-52(42-19-8-11-21-47(42)55-48)51(46)43-29-32-13-3-4-14-35(32)36-15-5-6-16-37(36)43/h3-31H,1-2H3.
What are the key properties of N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine?
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine has a molecular weight of 733.94 g/mol, XLogP of 15.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine is sourced from PubChem (CID 177280608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).