N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine

C45H30N4 — CID 130331024

IUPACN-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine
SMILESC=N/C=C\C1=C(C)c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc3cccc1c23
InChIInChI=1S/C45H30N4/c1-28-33(23-24-46-2)36-16-10-11-31-27-43(47-45(28)44(31)36)49-40-18-9-7-15-35(40)38-26-30(20-22-42(38)49)29-19-21-41-37(25-29)34-14-6-8-17-39(34)48(41)32-12-4-3-5-13-32/h3-27H,2H2,1H3/b24-23-
InChIKeyXUHUERQWRGLGKQ-VHXPQNKSSA-N
MW626.76 g/mol
LogP11.55
Rot. Bonds5

About N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine

N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine (PubChem CID 130331024) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine
PubChem CID130331024
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC NameN-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine
SMILESC=N/C=C\C1=C(C)c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc3cccc1c23
InChIInChI=1S/C45H30N4/c1-28-33(23-24-46-2)36-16-10-11-31-27-43(47-45(28)44(31)36)49-40-18-9-7-15-35(40)38-26-30(20-22-42(38)49)29-19-21-41-37(25-29)34-14-6-8-17-39(34)48(41)32-12-4-3-5-13-32/h3-27H,2H2,1H3/b24-23-
InChIKeyXUHUERQWRGLGKQ-VHXPQNKSSA-N
XLogP11.55
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine with MolForge

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Related Compounds

3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 130325999
N-[(Z)-2-[3-methyl-7-[2-(9-phenylcarbazol-3-yl)benzo[b]carbazol-5-yl]-6-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-2-yl]ethenyl]methanimine
CID 130331004
3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 130326007
3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-2,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene
CID 130326127
10-[9-(2,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-3-yl)carbazol-3-yl]-7-phenylbenzo[c]carbazole
CID 130326125
5-(2,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 130326129
N-[(Z)-2-[2-methyl-7-(9-naphthalen-2-ylcarbazol-3-yl)-1-phenylindol-3-yl]ethenyl]methanimine
CID 129225110
2-[9-(2,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole
CID 130326094
3-[2-methyl-3-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 89460166
5-phenanthren-3-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369812
5-naphthalen-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369788
3-naphthalen-1-yl-9-phenyl-6-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126764169

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine (CID 130331024) is N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine is C=N/C=C\C1=C(C)c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc3cccc1c23.
What is the InChIKey of N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine?
The InChIKey is XUHUERQWRGLGKQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C45H30N4/c1-28-33(23-24-46-2)36-16-10-11-31-27-43(47-45(28)44(31)36)49-40-18-9-7-15-35(40)38-26-30(20-22-42(38)49)29-19-21-41-37(25-29)34-14-6-8-17-39(34)48(41)32-12-4-3-5-13-32/h3-27H,2H2,1H3/b24-23-.
What are the key properties of N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine?
N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine has a molecular weight of 626.76 g/mol, XLogP of 11.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[3-methyl-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-2-yl]ethenyl]methanimine is sourced from PubChem (CID 130331024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).