N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline

C53H39N3 — CID 163948190

IUPACN-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline
SMILESCC12C=CC=CC1N(c1ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc1)c1cc3c(cc12)c1c2ccccc2ccc1n3-c1ccccc1
InChIInChI=1S/C53H39N3/c1-53-34-14-13-23-51(53)56(44-31-29-43(30-32-44)54(40-18-7-3-8-19-40)42-27-24-38(25-28-42)37-15-5-2-6-16-37)50-36-49-46(35-47(50)53)52-45-22-12-11-17-39(45)26-33-48(52)55(49)41-20-9-4-10-21-41/h2-36,51H,1H3
InChIKeyRWZQACJPANZOGL-UHFFFAOYSA-N
MW717.92 g/mol
LogP13.98
Rot. Bonds6

About N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline

N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline (PubChem CID 163948190) has the molecular formula C53H39N3 and a molecular weight of 717.92 g/mol. Its IUPAC name is N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline
PubChem CID163948190
Molecular FormulaC53H39N3
Molecular Weight717.92 g/mol
Exact Mass717.31
IUPAC NameN-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline
SMILESCC12C=CC=CC1N(c1ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc1)c1cc3c(cc12)c1c2ccccc2ccc1n3-c1ccccc1
InChIInChI=1S/C53H39N3/c1-53-34-14-13-23-51(53)56(44-31-29-43(30-32-44)54(40-18-7-3-8-19-40)42-27-24-38(25-28-42)37-15-5-2-6-16-37)50-36-49-46(35-47(50)53)52-45-22-12-11-17-39(45)26-33-48(52)55(49)41-20-9-4-10-21-41/h2-36,51H,1H3
InChIKeyRWZQACJPANZOGL-UHFFFAOYSA-N
XLogP13.98
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline with MolForge

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Related Compounds

N-phenyl-N-[4-[4-(10-phenylbenzo[c]carbazol-7-yl)phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 90296031
N,N-diphenyl-4-[4-[7-(4-phenylphenyl)benzo[g]carbazol-9-yl]phenyl]aniline
CID 145362201
N-phenyl-4-(7-phenylbenzo[c]carbazol-10-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 130265731
4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane
CID 144741395
N,3-diphenyl-N-[3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline
CID 139500098
N-[4-[6-(4b,9,9-trimethyl-8aH-fluoren-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 148917244
N-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 167038041
N-(4-naphthalen-2-ylphenyl)-N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)aniline
CID 139500549
N-(4-benzo[c]carbazol-7-ylphenyl)-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;N-(4-benzo[c]carbazol-7-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline;4-naphthalen-2-yl-N-phenyl-N-[4-(9-phenylbenzo[c]carbazol-7-yl)phenyl]aniline
CID 159709089
9,9-dimethyl-N-[4-[4-(7-phenylbenzo[c]carbazol-10-yl)phenyl]phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 156513111
N-[4-[4-(N-(4a-methyl-9-phenyl-9aH-carbazol-3-yl)anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 126517768
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-[4-(7-phenylbenzo[c]carbazol-10-yl)phenyl]fluoren-2-amine
CID 70853904

Frequently Asked Questions

What is the IUPAC name of N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline (CID 163948190) is N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline is CC12C=CC=CC1N(c1ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc1)c1cc3c(cc12)c1c2ccccc2ccc1n3-c1ccccc1.
What is the InChIKey of N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline?
The InChIKey is RWZQACJPANZOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3/c1-53-34-14-13-23-51(53)56(44-31-29-43(30-32-44)54(40-18-7-3-8-19-40)42-27-24-38(25-28-42)37-15-5-2-6-16-37)50-36-49-46(35-47(50)53)52-45-22-12-11-17-39(45)26-33-48(52)55(49)41-20-9-4-10-21-41/h2-36,51H,1H3.
What are the key properties of N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline?
N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 717.92 g/mol, XLogP of 13.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(22-methyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),18,20-decaen-16-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 163948190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).