4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine

C56H39N3O — CID 122599228

IUPAC4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4cc5ccc6cccc7oc(c4)c5c67)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C56H39N3O/c1-5-15-44(16-6-1)57(45-17-7-2-8-18-45)49-30-34-51(35-31-49)59(52-36-32-50(33-37-52)58(46-19-9-3-10-20-46)47-21-11-4-12-22-47)48-28-26-40(27-29-48)43-38-42-25-24-41-14-13-23-53-55(41)56(42)54(39-43)60-53/h1-39H
InChIKeyCSZGWHOHGANMRX-UHFFFAOYSA-N
MW769.95 g/mol
LogP16.25
Rot. Bonds10

About 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine

4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (PubChem CID 122599228) has the molecular formula C56H39N3O and a molecular weight of 769.95 g/mol. Its IUPAC name is 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
PubChem CID122599228
Molecular FormulaC56H39N3O
Molecular Weight769.95 g/mol
Exact Mass769.31
IUPAC Name4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4cc5ccc6cccc7oc(c4)c5c67)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C56H39N3O/c1-5-15-44(16-6-1)57(45-17-7-2-8-18-45)49-30-34-51(35-31-49)59(52-36-32-50(33-37-52)58(46-19-9-3-10-20-46)47-21-11-4-12-22-47)48-28-26-40(27-29-48)43-38-42-25-24-41-14-13-23-53-55(41)56(42)54(39-43)60-53/h1-39H
InChIKeyCSZGWHOHGANMRX-UHFFFAOYSA-N
XLogP16.25
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.95
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine with MolForge

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Related Compounds

N-(4-dibenzofuran-3-ylphenyl)-4-naphthalen-2-yl-N-phenylaniline
CID 166974853
N-(4-dibenzofuran-3-ylphenyl)-3-naphthalen-2-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324392
N-(4-dibenzofuran-3-ylphenyl)-3-naphthalen-2-yl-N-phenylaniline
CID 167324119
N-(4-dibenzofuran-3-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-3,5-diphenylaniline
CID 167323705
4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 122599250
N-[4-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 121450043
3-[3-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N,N-bis(4-phenylphenyl)aniline;N-[3-[3-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine;3-[3-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 158904441
N-(4-dibenzofuran-3-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412569
3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 170779354
N,N-diphenyl-4-(9-phenylnaphtho[2,1-b][1]benzofuran-1-yl)aniline
CID 168807436
3-dibenzofuran-2-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 170535051
3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N,N-bis(4-phenylphenyl)aniline
CID 167410735

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (CID 122599228) is 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4cc5ccc6cccc7oc(c4)c5c67)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The InChIKey is CSZGWHOHGANMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3O/c1-5-15-44(16-6-1)57(45-17-7-2-8-18-45)49-30-34-51(35-31-49)59(52-36-32-50(33-37-52)58(46-19-9-3-10-20-46)47-21-11-4-12-22-47)48-28-26-40(27-29-48)43-38-42-25-24-41-14-13-23-53-55(41)56(42)54(39-43)60-53/h1-39H.
What are the key properties of 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine has a molecular weight of 769.95 g/mol, XLogP of 16.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 122599228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).