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

C48H31NO — CID 170667914

IUPAC2-(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
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc2)cc1
InChIInChI=1S/C48H31NO/c1-3-13-32(14-4-1)33-23-26-36(27-24-33)49(35-15-5-2-6-16-35)44-21-11-9-17-37(44)34-25-28-39-38-18-7-8-19-40(38)47-41(43(39)31-34)29-30-46-48(47)42-20-10-12-22-45(42)50-46/h1-31H
InChIKeyDMFUKWNJTQCUPH-UHFFFAOYSA-N
MW637.78 g/mol
LogP13.85
Rot. Bonds5

About 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

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 (PubChem CID 170667914) has the molecular formula C48H31NO and a molecular weight of 637.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170667914
Molecular FormulaC48H31NO
Molecular Weight637.78 g/mol
Exact Mass637.24
IUPAC Name2-(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
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc2)cc1
InChIInChI=1S/C48H31NO/c1-3-13-32(14-4-1)33-23-26-36(27-24-33)49(35-15-5-2-6-16-35)44-21-11-9-17-37(44)34-25-28-39-38-18-7-8-19-40(38)47-41(43(39)31-34)29-30-46-48(47)42-20-10-12-22-45(42)50-46/h1-31H
InChIKeyDMFUKWNJTQCUPH-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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-(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
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
9,9-dimethyl-N-[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)phenyl]-N-phenylfluoren-2-amine
CID 167121363
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-(2-dibenzofuran-2-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 155186723
2-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170030274
N-[2-[2-(N-dibenzofuran-3-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 167086852
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenylphenyl)-2-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 167086977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is DMFUKWNJTQCUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-3-13-32(14-4-1)33-23-26-36(27-24-33)49(35-15-5-2-6-16-35)44-21-11-9-17-37(44)34-25-28-39-38-18-7-8-19-40(38)47-41(43(39)31-34)29-30-46-48(47)42-20-10-12-22-45(42)50-46/h1-31H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 170667914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).