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

C48H31NO — CID 167121314

IUPACN-[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
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2cccc(-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)c2)cc1
InChIInChI=1S/C48H31NO/c1-3-14-32(15-4-1)37-20-9-11-24-44(37)49(35-17-5-2-6-18-35)36-19-13-16-33(30-36)34-26-27-39-38-21-7-8-22-40(38)47-41(43(39)31-34)28-29-46-48(47)42-23-10-12-25-45(42)50-46/h1-31H
InChIKeyXEKOGGJAYKOSPL-UHFFFAOYSA-N
MW637.78 g/mol
LogP13.85
Rot. Bonds5

About 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

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 (PubChem CID 167121314) has the molecular formula C48H31NO and a molecular weight of 637.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167121314
Molecular FormulaC48H31NO
Molecular Weight637.78 g/mol
Exact Mass637.24
IUPAC NameN-[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
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2cccc(-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)c2)cc1
InChIInChI=1S/C48H31NO/c1-3-14-32(15-4-1)37-20-9-11-24-44(37)49(35-17-5-2-6-18-35)36-19-13-16-33(30-36)34-26-27-39-38-21-7-8-22-40(38)47-41(43(39)31-34)28-29-46-48(47)42-23-10-12-25-45(42)50-46/h1-31H
InChIKeyXEKOGGJAYKOSPL-UHFFFAOYSA-N
XLogP13.85
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[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-4-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 167121502
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
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-[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
N-naphthalen-1-yl-N-(3-phenylphenyl)-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 167121639
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-(3-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172503032
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccccc2N(c2ccccc2)c2cccc(-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is XEKOGGJAYKOSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-3-14-32(15-4-1)37-20-9-11-24-44(37)49(35-17-5-2-6-18-35)36-19-13-16-33(30-36)34-26-27-39-38-21-7-8-22-40(38)47-41(43(39)31-34)28-29-46-48(47)42-23-10-12-25-45(42)50-46/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 637.78 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167121314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).