N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine

C48H33N5 — CID 144705585

IUPACN-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine
SMILESC=Nc1ccccc1N1Cc2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C48H33N5/c1-49-41-24-11-13-26-45(41)52-31-35-19-8-9-22-37(35)39-29-47-40(28-46(39)52)38-23-10-12-25-44(38)53(47)36-21-14-20-34(27-36)48-50-42(32-15-4-2-5-16-32)30-43(51-48)33-17-6-3-7-18-33/h2-30H,1,31H2
InChIKeyIJERURLTKGGNDN-UHFFFAOYSA-N
MW679.83 g/mol
LogP12.23
Rot. Bonds6

About N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine

N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine (PubChem CID 144705585) has the molecular formula C48H33N5 and a molecular weight of 679.83 g/mol. Its IUPAC name is N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine.

Molecular Properties

Compound NameN-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine
PubChem CID144705585
Molecular FormulaC48H33N5
Molecular Weight679.83 g/mol
Exact Mass679.27
IUPAC NameN-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine
SMILESC=Nc1ccccc1N1Cc2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C48H33N5/c1-49-41-24-11-13-26-45(41)52-31-35-19-8-9-22-37(35)39-29-47-40(28-46(39)52)38-23-10-12-25-44(38)53(47)36-21-14-20-34(27-36)48-50-42(32-15-4-2-5-16-32)30-43(51-48)33-17-6-3-7-18-33/h2-30H,1,31H2
InChIKeyIJERURLTKGGNDN-UHFFFAOYSA-N
XLogP12.23
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.83
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine with MolForge

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Related Compounds

N-[2-[10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaen-14-yl]phenyl]methanimine
CID 144705717
N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine
CID 144705628
10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-10,22-diazahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene
CID 122465672
N-[2-[11-(3-phenylphenyl)-12H-indolo[2,3-i]phenanthridin-13-yl]phenyl]methanimine
CID 144705666
5-[2-[4-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 155761345
9-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]carbazole
CID 121258006
5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 155240175
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575
2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole
CID 71286952
N-[2-[(3E,4E)-4-ethylidene-3-prop-2-enylidene-10-(3-pyridin-4-ylphenyl)-2H-pyrido[2,3-b]carbazol-1-yl]phenyl]methanimine
CID 144705620
5-[6-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-7-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 156531320
9-[3-[4-(4-carbazol-9-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901397

Frequently Asked Questions

What is the IUPAC name of N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine?
The IUPAC name of N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine (CID 144705585) is N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine.
What is the SMILES notation for N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine?
The canonical SMILES for N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine is C=Nc1ccccc1N1Cc2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine?
The InChIKey is IJERURLTKGGNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5/c1-49-41-24-11-13-26-45(41)52-31-35-19-8-9-22-37(35)39-29-47-40(28-46(39)52)38-23-10-12-25-44(38)53(47)36-21-14-20-34(27-36)48-50-42(32-15-4-2-5-16-32)30-43(51-48)33-17-6-3-7-18-33/h2-30H,1,31H2.
What are the key properties of N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine?
N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine has a molecular weight of 679.83 g/mol, XLogP of 12.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-21-yl]phenyl]methanimine is sourced from PubChem (CID 144705585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).