N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline

C54H35NO — CID 167121388

IUPACN-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccccc3)c3ccc(-c4cccc5c6ccc7oc8ccccc8c7c6c6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C54H35NO/c1-3-14-36(15-4-1)37-26-28-38(29-27-37)42-18-9-11-24-49(42)55(40-16-5-2-6-17-40)41-32-30-39(31-33-41)43-22-13-23-45-47-34-35-51-54(48-21-10-12-25-50(48)56-51)53(47)46-20-8-7-19-44(46)52(43)45/h1-35H
InChIKeyKKORUHFQFAGUHI-UHFFFAOYSA-N
MW713.88 g/mol
LogP15.52
Rot. Bonds6

About N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline

N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline (PubChem CID 167121388) has the molecular formula C54H35NO and a molecular weight of 713.88 g/mol. Its IUPAC name is N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
PubChem CID167121388
Molecular FormulaC54H35NO
Molecular Weight713.88 g/mol
Exact Mass713.27
IUPAC NameN-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccccc3)c3ccc(-c4cccc5c6ccc7oc8ccccc8c7c6c6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C54H35NO/c1-3-14-36(15-4-1)37-26-28-38(29-27-37)42-18-9-11-24-49(42)55(40-16-5-2-6-17-40)41-32-30-39(31-33-41)43-22-13-23-45-47-34-35-51-54(48-21-10-12-25-50(48)56-51)53(47)46-20-8-7-19-44(46)52(43)45/h1-35H
InChIKeyKKORUHFQFAGUHI-UHFFFAOYSA-N
XLogP15.52
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline with MolForge

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Related Compounds

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
2-(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-4-yl)-N-phenyl-N-(4-phenylphenyl)aniline
CID 170667914
N-[3-(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-4-yl)phenyl]-N,2-diphenylaniline
CID 167121314
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N,2-bis(4-phenylphenyl)aniline
CID 138651234
2-(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-4-yl)-N-phenyl-N-(3-phenylphenyl)aniline
CID 167121663
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenylphenyl)-2-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 167086977
2-[3-(N-(4-dibenzofuran-1-ylphenyl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 167087132
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155186868
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 174322022
2-(5-phenylnaphtho[2,1-b][1]benzofuran-11-yl)-N,N-bis(4-phenylphenyl)aniline
CID 170301670
N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172503032
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-[1-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]dibenzofuran-2-yl]dibenzofuran-1-yl]phenyl]aniline
CID 138481415

Frequently Asked Questions

What is the IUPAC name of N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline?
The IUPAC name of N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline (CID 167121388) is N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline?
The canonical SMILES for N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccccc3N(c3ccccc3)c3ccc(-c4cccc5c6ccc7oc8ccccc8c7c6c6ccccc6c45)cc3)cc2)cc1.
What is the InChIKey of N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline?
The InChIKey is KKORUHFQFAGUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO/c1-3-14-36(15-4-1)37-26-28-38(29-27-37)42-18-9-11-24-49(42)55(40-16-5-2-6-17-40)41-32-30-39(31-33-41)43-22-13-23-45-47-34-35-51-54(48-21-10-12-25-50(48)56-51)53(47)46-20-8-7-19-44(46)52(43)45/h1-35H.
What are the key properties of N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline?
N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline has a molecular weight of 713.88 g/mol, XLogP of 15.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline is sourced from PubChem (CID 167121388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).