3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine

C56H34N2O2S — CID 163831644

IUPAC3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4oc5ccccc5c4c3)c2)c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)cc1
InChIInChI=1S/C56H34N2O2S/c1-2-13-35(14-3-1)57(38-25-28-45-47(32-38)41-17-4-5-20-44(41)55-46-21-8-11-24-54(46)61-56(45)55)36-15-12-16-37(31-36)58(39-26-29-52-48(33-39)42-18-6-9-22-50(42)59-52)40-27-30-53-49(34-40)43-19-7-10-23-51(43)60-53/h1-34H
InChIKeyOECZEJZMSQAHIQ-UHFFFAOYSA-N
MW798.97 g/mol
LogP17.10
Rot. Bonds6

About 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine

3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine (PubChem CID 163831644) has the molecular formula C56H34N2O2S and a molecular weight of 798.97 g/mol. Its IUPAC name is 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine
PubChem CID163831644
Molecular FormulaC56H34N2O2S
Molecular Weight798.97 g/mol
Exact Mass798.23
IUPAC Name3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4oc5ccccc5c4c3)c2)c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)cc1
InChIInChI=1S/C56H34N2O2S/c1-2-13-35(14-3-1)57(38-25-28-45-47(32-38)41-17-4-5-20-44(41)55-46-21-8-11-24-54(46)61-56(45)55)36-15-12-16-37(31-36)58(39-26-29-52-48(33-39)42-18-6-9-22-50(42)59-52)40-27-30-53-49(34-40)43-19-7-10-23-51(43)60-53/h1-34H
InChIKeyOECZEJZMSQAHIQ-UHFFFAOYSA-N
XLogP17.10
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.97
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine with MolForge

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Related Compounds

N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-yl)dibenzofuran-2-amine
CID 130465348
5-N,5-N,18-N,18-N-tetraphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121259965
N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464973
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
4-N,4-N-di(dibenzothiophen-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,4-diamine
CID 163470739
7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 170410120
1-N-dibenzofuran-2-yl-3-N-dibenzofuran-3-yl-3-N-[3-(N-dibenzofuran-2-ylanilino)phenyl]-1-N-phenylbenzene-1,3-diamine
CID 134198303
1-N-dibenzofuran-2-yl-3-N-dibenzothiophen-2-yl-5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605120
N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-yl)dibenzofuran-4-amine
CID 130464753
5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-dibenzothiophen-2-yl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 158660183
N,N-diphenyldibenzofuran-2-amine
CID 58038469

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine (CID 163831644) is 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine is c1ccc(N(c2cccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4oc5ccccc5c4c3)c2)c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)cc1.
What is the InChIKey of 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine?
The InChIKey is OECZEJZMSQAHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2O2S/c1-2-13-35(14-3-1)57(38-25-28-45-47(32-38)41-17-4-5-20-44(41)55-46-21-8-11-24-54(46)61-56(45)55)36-15-12-16-37(31-36)58(39-26-29-52-48(33-39)42-18-6-9-22-50(42)59-52)40-27-30-53-49(34-40)43-19-7-10-23-51(43)60-53/h1-34H.
What are the key properties of 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine?
3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine has a molecular weight of 798.97 g/mol, XLogP of 17.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-di(dibenzofuran-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,3-diamine is sourced from PubChem (CID 163831644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).