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

C42H27NO — CID 167121384

IUPAC4-(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
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cccc4c5ccc6oc7ccccc7c6c5c5ccccc5c34)cc2)cc1
InChIInChI=1S/C42H27NO/c1-3-12-29(13-4-1)43(30-14-5-2-6-15-30)31-24-22-28(23-25-31)32-19-11-20-34-36-26-27-39-42(37-18-9-10-21-38(37)44-39)41(36)35-17-8-7-16-33(35)40(32)34/h1-27H
InChIKeyNGZCHIVOKRHMGD-UHFFFAOYSA-N
MW561.68 g/mol
LogP12.18
Rot. Bonds4

About 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

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 (PubChem CID 167121384) has the molecular formula C42H27NO and a molecular weight of 561.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID167121384
Molecular FormulaC42H27NO
Molecular Weight561.68 g/mol
Exact Mass561.21
IUPAC Name4-(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
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cccc4c5ccc6oc7ccccc7c6c5c5ccccc5c34)cc2)cc1
InChIInChI=1S/C42H27NO/c1-3-12-29(13-4-1)43(30-14-5-2-6-15-30)31-24-22-28(23-25-31)32-19-11-20-34-36-26-27-39-42(37-18-9-10-21-38(37)44-39)41(36)35-17-8-7-16-33(35)40(32)34/h1-27H
InChIKeyNGZCHIVOKRHMGD-UHFFFAOYSA-N
XLogP12.18
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[4-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 167121398
N-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121312036
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-4-yl)-N,N-diphenylaniline
CID 167121476
N-phenyl-N-[3-(4-phenylphenyl)phenyl]-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-amine
CID 167121635
N,N-diphenyl-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-amine
CID 167121638
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-dibenzofuran-1-ylphenyl)-4-naphtho[1,2-b][1]benzofuran-7-yl-N-phenylaniline
CID 167330776
4-dibenzofuran-1-yl-N-(4-dibenzofuran-1-ylphenyl)-N-[4-(2-dibenzofuran-3-ylphenyl)phenyl]aniline
CID 164835596
9,9-dimethyl-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-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 170667736
N-(4-dibenzofuran-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831550
N-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)-N,4-diphenylaniline
CID 170030744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccccc2)c2ccc(-c3cccc4c5ccc6oc7ccccc7c6c5c5ccccc5c34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is NGZCHIVOKRHMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO/c1-3-12-29(13-4-1)43(30-14-5-2-6-15-30)31-24-22-28(23-25-31)32-19-11-20-34-36-26-27-39-42(37-18-9-10-21-38(37)44-39)41(36)35-17-8-7-16-33(35)40(32)34/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 561.68 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167121384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).