3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine

C66H40N2OS2 — CID 118359874

IUPAC3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
SMILESc1ccc(-c2ccccc2N(c2cc3c4c(ccc5cc(N(c6ccccc6-c6ccccc6)c6cccc7c6sc6ccccc67)c6cccc(c6c54)O3)c2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C66H40N2OS2/c1-3-18-41(19-4-1)46-22-7-11-29-53(46)67(55-31-15-26-50-48-24-9-13-34-60(48)70-65(50)55)45-38-43-36-37-44-39-57(52-28-17-33-58-64(52)63(44)62(43)59(40-45)69-58)68(54-30-12-8-23-47(54)42-20-5-2-6-21-42)56-32-16-27-51-49-25-10-14-35-61(49)71-66(51)56/h1-40H
InChIKeyIFWOEKCYPRDKSC-UHFFFAOYSA-N
MW941.19 g/mol
LogP20.26
Rot. Bonds8

About 3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine

3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine (PubChem CID 118359874) has the molecular formula C66H40N2OS2 and a molecular weight of 941.19 g/mol. Its IUPAC name is 3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine.

Molecular Properties

Compound Name3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
PubChem CID118359874
Molecular FormulaC66H40N2OS2
Molecular Weight941.19 g/mol
Exact Mass940.26
IUPAC Name3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
SMILESc1ccc(-c2ccccc2N(c2cc3c4c(ccc5cc(N(c6ccccc6-c6ccccc6)c6cccc7c6sc6ccccc67)c6cccc(c6c54)O3)c2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C66H40N2OS2/c1-3-18-41(19-4-1)46-22-7-11-29-53(46)67(55-31-15-26-50-48-24-9-13-34-60(48)70-65(50)55)45-38-43-36-37-44-39-57(52-28-17-33-58-64(52)63(44)62(43)59(40-45)69-58)68(54-30-12-8-23-47(54)42-20-5-2-6-21-42)56-32-16-27-51-49-25-10-14-35-61(49)71-66(51)56/h1-40H
InChIKeyIFWOEKCYPRDKSC-UHFFFAOYSA-N
XLogP20.26
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.19
LogP ≤ 520.26
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,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine with MolForge

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Related Compounds

3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
CID 118359841
3-N,10-N-di(dibenzofuran-4-yl)-10-N-phenyl-3-N-(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
CID 118359848
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 139322283
N-dibenzothiophen-4-yl-1-phenyl-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 171435004
N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-2-amine
CID 172501645
N-(3,4-diphenylphenyl)-N-[2-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 177080685
N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086291
N-[2-[2-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167086407
N-[2-[3-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167087052
N-phenyl-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-4-amine
CID 155133247
N-(4-phenylphenyl)-N-[2-phenyl-4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 155122859

Frequently Asked Questions

What is the IUPAC name of 3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?
The IUPAC name of 3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine (CID 118359874) is 3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine.
What is the SMILES notation for 3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?
The canonical SMILES for 3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine is c1ccc(-c2ccccc2N(c2cc3c4c(ccc5cc(N(c6ccccc6-c6ccccc6)c6cccc7c6sc6ccccc67)c6cccc(c6c54)O3)c2)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?
The InChIKey is IFWOEKCYPRDKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2OS2/c1-3-18-41(19-4-1)46-22-7-11-29-53(46)67(55-31-15-26-50-48-24-9-13-34-60(48)70-65(50)55)45-38-43-36-37-44-39-57(52-28-17-33-58-64(52)63(44)62(43)59(40-45)69-58)68(54-30-12-8-23-47(54)42-20-5-2-6-21-42)56-32-16-27-51-49-25-10-14-35-61(49)71-66(51)56/h1-40H.
What are the key properties of 3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?
3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine has a molecular weight of 941.19 g/mol, XLogP of 20.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine is sourced from PubChem (CID 118359874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).