N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine

C55H40N2OS — CID 146213345

IUPACN-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine
SMILESCc1ccc2c(N3c4ccccc4C(C)(C)c4cc5c(cc43)sc3ccccc35)c3cc(C)ccc3c(N(c3ccccc3)c3ccc4oc5ccccc5c4c3)c2c1
InChIInChI=1S/C55H40N2OS/c1-33-23-26-40-43(28-33)53(56(35-14-6-5-7-15-35)36-24-27-50-41(30-36)37-16-8-12-20-49(37)58-50)39-25-22-34(2)29-44(39)54(40)57-47-19-11-10-18-45(47)55(3,4)46-31-42-38-17-9-13-21-51(38)59-52(42)32-48(46)57/h5-32H,1-4H3
InChIKeyHEQCIORAFPDSSI-UHFFFAOYSA-N
MW777.01 g/mol
LogP16.46
Rot. Bonds4

About N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine

N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine (PubChem CID 146213345) has the molecular formula C55H40N2OS and a molecular weight of 777.01 g/mol. Its IUPAC name is N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine.

Molecular Properties

Compound NameN-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine
PubChem CID146213345
Molecular FormulaC55H40N2OS
Molecular Weight777.01 g/mol
Exact Mass776.29
IUPAC NameN-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine
SMILESCc1ccc2c(N3c4ccccc4C(C)(C)c4cc5c(cc43)sc3ccccc35)c3cc(C)ccc3c(N(c3ccccc3)c3ccc4oc5ccccc5c4c3)c2c1
InChIInChI=1S/C55H40N2OS/c1-33-23-26-40-43(28-33)53(56(35-14-6-5-7-15-35)36-24-27-50-41(30-36)37-16-8-12-20-49(37)58-50)39-25-22-34(2)29-44(39)54(40)57-47-19-11-10-18-45(47)55(3,4)46-31-42-38-17-9-13-21-51(38)59-52(42)32-48(46)57/h5-32H,1-4H3
InChIKeyHEQCIORAFPDSSI-UHFFFAOYSA-N
XLogP16.46
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.01
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine with MolForge

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Related Compounds

14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459724
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
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
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
8-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-8-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-2,8-diamine;9-dibenzothiophen-4-yl-3-N,3-N,6-N-triphenyl-6-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]carbazole-3,6-diamine
CID 161307551
1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
CID 146573630
2-N-dibenzofuran-2-yl-2-N-dibenzothiophen-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzofuran-3-yl-2-N-(4-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-(3-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-2-yl-2-N-phenanthren-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159492093
N-[7-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-2-ethyl-N-(2-ethylphenyl)dibenzothiophen-3-amine
CID 139459521
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
2-N-dibenzofuran-2-yl-7-N,7-N-diphenyl-2-N-[8-(N-phenylanilino)dibenzofuran-2-yl]dibenzofuran-2,7-diamine;9-dibenzothiophen-4-yl-3-N,3-N,6-N-triphenyl-6-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]carbazole-3,6-diamine
CID 158809298
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 161416288
14-[5-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459758

Frequently Asked Questions

What is the IUPAC name of N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine?
The IUPAC name of N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine (CID 146213345) is N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine.
What is the SMILES notation for N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine?
The canonical SMILES for N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine is Cc1ccc2c(N3c4ccccc4C(C)(C)c4cc5c(cc43)sc3ccccc35)c3cc(C)ccc3c(N(c3ccccc3)c3ccc4oc5ccccc5c4c3)c2c1.
What is the InChIKey of N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine?
The InChIKey is HEQCIORAFPDSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2OS/c1-33-23-26-40-43(28-33)53(56(35-14-6-5-7-15-35)36-24-27-50-41(30-36)37-16-8-12-20-49(37)58-50)39-25-22-34(2)29-44(39)54(40)57-47-19-11-10-18-45(47)55(3,4)46-31-42-38-17-9-13-21-51(38)59-52(42)32-48(46)57/h5-32H,1-4H3.
What are the key properties of N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine?
N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine has a molecular weight of 777.01 g/mol, XLogP of 16.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine is sourced from PubChem (CID 146213345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).