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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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