N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline

C45H32N2 — CID 126631214

IUPACN-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline
SMILESCN(c1ccccc1)c1ccc(-c2ccc3c(c2)c2c4ccccc4c4ccccc4c2n3-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C45H32N2/c1-46(35-14-6-3-7-15-35)36-25-20-33(21-26-36)34-24-29-43-42(30-34)44-40-18-10-8-16-38(40)39-17-9-11-19-41(39)45(44)47(43)37-27-22-32(23-28-37)31-12-4-2-5-13-31/h2-30H,1H3
InChIKeyIXOJMIQOJSUZOZ-UHFFFAOYSA-N
MW600.77 g/mol
LogP12.19
Rot. Bonds5

About N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline

N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline (PubChem CID 126631214) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline.

Molecular Properties

Compound NameN-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline
PubChem CID126631214
Molecular FormulaC45H32N2
Molecular Weight600.77 g/mol
Exact Mass600.26
IUPAC NameN-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline
SMILESCN(c1ccccc1)c1ccc(-c2ccc3c(c2)c2c4ccccc4c4ccccc4c2n3-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C45H32N2/c1-46(35-14-6-3-7-15-35)36-25-20-33(21-26-36)34-24-29-43-42(30-34)44-40-18-10-8-16-38(40)39-17-9-11-19-41(39)45(44)47(43)37-27-22-32(23-28-37)31-12-4-2-5-13-31/h2-30H,1H3
InChIKeyIXOJMIQOJSUZOZ-UHFFFAOYSA-N
XLogP12.19
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine
CID 126631361
17-[3-(4-bromophenyl)phenyl]-21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90175622
N-[4-(21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-N,4-diphenylaniline;N-[4-[4-(21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]phenyl]-N,4-diphenylaniline;N-[4-(9-methylcarbazol-3-yl)phenyl]-N,4-diphenylaniline;N-methyl-N-phenyl-4-[4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl]phenyl]aniline;9-methyl-N-phenyl-N-(4-phenylphenyl)carbazol-3-amine;N-methyl-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine;N-methyl-N-phenyl-4-[9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 159681941
1-N,1-N,3-N,3-N-tetraphenyl-5-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)benzene-1,3-diamine
CID 88873374
N-[4-[4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 138467419
N,N-diphenyl-4-[18-phenyl-9-[4-[3-(9,18,22-triphenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaen-5-yl)phenyl]phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaen-5-yl]aniline
CID 163422851
4-benzo[a]carbazol-11-yl-N-methyl-N-phenylaniline;N-methyl-N,11-diphenylbenzo[a]carbazol-8-amine;N-methyl-11-phenyl-N-(4-phenylphenyl)benzo[a]carbazol-8-amine
CID 162064475
1-N,3-N-diphenyl-5-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1-N,3-N-bis(6-phenylnaphthalen-2-yl)benzene-1,3-diamine
CID 88873405
N-phenyl-4-(4-phenylphenyl)-N-[4-[6-phenyl-9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]phenyl]aniline
CID 122524703
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
N,8-diphenyl-N,11-bis(4-phenylphenyl)benzo[a]carbazol-6-amine
CID 174307064
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino)phenyl]-5-(11-phenylbenzo[a]carbazol-8-yl)phenyl]-N-phenylaniline;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenyl-4-[4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]phenyl]aniline;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-N-[4-[4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]phenyl]phenyl]aniline
CID 158182508

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline?
The IUPAC name of N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline (CID 126631214) is N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline.
What is the SMILES notation for N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline?
The canonical SMILES for N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline is CN(c1ccccc1)c1ccc(-c2ccc3c(c2)c2c4ccccc4c4ccccc4c2n3-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline?
The InChIKey is IXOJMIQOJSUZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2/c1-46(35-14-6-3-7-15-35)36-25-20-33(21-26-36)34-24-29-43-42(30-34)44-40-18-10-8-16-38(40)39-17-9-11-19-41(39)45(44)47(43)37-27-22-32(23-28-37)31-12-4-2-5-13-31/h2-30H,1H3.
What are the key properties of N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline?
N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline has a molecular weight of 600.77 g/mol, XLogP of 12.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]aniline is sourced from PubChem (CID 126631214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).