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

C56H39N3O — CID 122599250

IUPAC4-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
SMILESc1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc5oc6cccc7ccc4c5c76)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C56H39N3O/c1-5-15-42(16-6-1)57(43-17-7-2-8-18-43)47-29-33-49(34-30-47)59(50-35-31-48(32-36-50)58(44-19-9-3-10-20-44)45-21-11-4-12-22-45)46-27-24-40(25-28-46)51-38-39-54-56-52(51)37-26-41-14-13-23-53(60-54)55(41)56/h1-39H
InChIKeyPUKIKMCKFDFRGN-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-4-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-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (PubChem CID 122599250) 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-4-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-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
PubChem CID122599250
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-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc5oc6cccc7ccc4c5c76)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C56H39N3O/c1-5-15-42(16-6-1)57(43-17-7-2-8-18-43)47-29-33-49(34-30-47)59(50-35-31-48(32-36-50)58(44-19-9-3-10-20-44)45-21-11-4-12-22-45)46-27-24-40(25-28-46)51-38-39-54-56-52(51)37-26-41-14-13-23-53(60-54)55(41)56/h1-39H
InChIKeyPUKIKMCKFDFRGN-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-4-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-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 122599267
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]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 122592278
9,9-dimethyl-N-[4-[4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 122599263
N,N-bis(4-naphthalen-1-ylphenyl)-4-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)aniline
CID 122599277
N,N-diphenyl-4-(9-phenylnaphtho[2,1-b][1]benzofuran-1-yl)aniline
CID 168807436
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzofuran-3-yl-N-phenylaniline
CID 170030516
4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-6-yl)-N,N-diphenylaniline
CID 167121384
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
N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine
CID 139363157
N-[4-(9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-6-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;4-(9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-6-yl)-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline;N-[4-(9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158392886
N-[4-(9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-6-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 153300583
N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 58750828

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-4-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-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (CID 122599250) is 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.
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-4-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-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc5oc6cccc7ccc4c5c76)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-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The InChIKey is PUKIKMCKFDFRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3O/c1-5-15-42(16-6-1)57(43-17-7-2-8-18-43)47-29-33-49(34-30-47)59(50-35-31-48(32-36-50)58(44-19-9-3-10-20-44)45-21-11-4-12-22-45)46-27-24-40(25-28-46)51-38-39-54-56-52(51)37-26-41-14-13-23-53(60-54)55(41)56/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-4-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-4-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-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 122599250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).