2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine

C62H41N3OS — CID 171417009

IUPAC2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3ccc4sc5cc(N(c6ccccc6)c6ccccc6)ccc5c4c3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C62H41N3OS/c1-5-18-42(19-6-1)63(43-20-7-2-8-21-43)46-26-17-27-47(38-46)65(48-32-35-52-51-28-13-14-29-54(51)62-61(57(52)40-48)55-30-15-16-31-58(55)66-62)49-34-37-59-56(39-49)53-36-33-50(41-60(53)67-59)64(44-22-9-3-10-23-44)45-24-11-4-12-25-45/h1-41H
InChIKeyDHMFRURXYDAFQM-UHFFFAOYSA-N
MW876.10 g/mol
LogP18.67
Rot. Bonds9

About 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine

2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine (PubChem CID 171417009) has the molecular formula C62H41N3OS and a molecular weight of 876.10 g/mol. Its IUPAC name is 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine
PubChem CID171417009
Molecular FormulaC62H41N3OS
Molecular Weight876.10 g/mol
Exact Mass875.30
IUPAC Name2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3ccc4sc5cc(N(c6ccccc6)c6ccccc6)ccc5c4c3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C62H41N3OS/c1-5-18-42(19-6-1)63(43-20-7-2-8-21-43)46-26-17-27-47(38-46)65(48-32-35-52-51-28-13-14-29-54(51)62-61(57(52)40-48)55-30-15-16-31-58(55)66-62)49-34-37-59-56(39-49)53-36-33-50(41-60(53)67-59)64(44-22-9-3-10-23-44)45-24-11-4-12-25-45/h1-41H
InChIKeyDHMFRURXYDAFQM-UHFFFAOYSA-N
XLogP18.67
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.10
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine
CID 171416978
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
CID 139422551
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
2-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 146574016
2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,4-N-diphenyl-4-N-[3-(N-phenylanilino)phenyl]dibenzofuran-2,4-diamine
CID 171417073
3-N-[3-[N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-3-(2-phenylphenyl)anilino]phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 171417099
N-dibenzothiophen-3-yl-N-phenyl-[1]benzothiolo[3,2-b][1]benzofuran-2-amine
CID 155135327
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
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

Frequently Asked Questions

What is the IUPAC name of 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine?
The IUPAC name of 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine (CID 171417009) is 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine.
What is the SMILES notation for 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine?
The canonical SMILES for 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3ccc4sc5cc(N(c6ccccc6)c6ccccc6)ccc5c4c3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)c2)cc1.
What is the InChIKey of 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine?
The InChIKey is DHMFRURXYDAFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3OS/c1-5-18-42(19-6-1)63(43-20-7-2-8-21-43)46-26-17-27-47(38-46)65(48-32-35-52-51-28-13-14-29-54(51)62-61(57(52)40-48)55-30-15-16-31-58(55)66-62)49-34-37-59-56(39-49)53-36-33-50(41-60(53)67-59)64(44-22-9-3-10-23-44)45-24-11-4-12-25-45/h1-41H.
What are the key properties of 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine?
2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine has a molecular weight of 876.10 g/mol, XLogP of 18.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine is sourced from PubChem (CID 171417009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).