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

C49H32N4 — CID 130331004

IUPACN-[(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
SMILESC=N/C=C\C1=C(C)c2cnc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4cc5ccccc5cc43)c3cccc1c23
InChIInChI=1S/C49H32N4/c1-30-36(23-24-50-2)38-16-10-17-39-48(38)43(30)29-51-49(39)53-46-22-20-34(27-41(46)42-25-31-11-6-7-12-32(31)28-47(42)53)33-19-21-45-40(26-33)37-15-8-9-18-44(37)52(45)35-13-4-3-5-14-35/h3-29H,2H2,1H3/b24-23-
InChIKeyRFLLLAVJEJWPLQ-VHXPQNKSSA-N
MW676.82 g/mol
LogP12.71
Rot. Bonds5

About 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

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 (PubChem CID 130331004) has the molecular formula C49H32N4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID130331004
Molecular FormulaC49H32N4
Molecular Weight676.82 g/mol
Exact Mass676.26
IUPAC NameN-[(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
SMILESC=N/C=C\C1=C(C)c2cnc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4cc5ccccc5cc43)c3cccc1c23
InChIInChI=1S/C49H32N4/c1-30-36(23-24-50-2)38-16-10-17-39-48(38)43(30)29-51-49(39)53-46-22-20-34(27-41(46)42-25-31-11-6-7-12-32(31)28-47(42)53)33-19-21-45-40(26-33)37-15-8-9-18-44(37)52(45)35-13-4-3-5-14-35/h3-29H,2H2,1H3/b24-23-
InChIKeyRFLLLAVJEJWPLQ-VHXPQNKSSA-N
XLogP12.71
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 512.71
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-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 with MolForge

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Related Compounds

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
2-[9-(3,11-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-4-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole
CID 130326154
5-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-4-yl)carbazol-3-yl]-7-phenylbenzo[c]carbazole
CID 130326764
4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-3,11-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 145167603
N-[(Z)-2-[2-methyl-7-(9-naphthalen-2-ylcarbazol-3-yl)-1-phenylindol-3-yl]ethenyl]methanimine
CID 129225110
4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325890
13-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122434747
5-naphthalen-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369788
6-[3-(5-phenylbenzo[b]carbazol-2-yl)carbazol-9-yl]-2-[(Z)-prop-1-enyl]acenaphthylen-1-amine
CID 145167297
2-(9-fluoranthen-3-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole;7-fluoranthen-3-yl-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 159351866
2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 130325970
4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-3,11-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 130326137

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C=C\C1=C(C)c2cnc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4cc5ccccc5cc43)c3cccc1c23.
What is the InChIKey of 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?
The InChIKey is RFLLLAVJEJWPLQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C49H32N4/c1-30-36(23-24-50-2)38-16-10-17-39-48(38)43(30)29-51-49(39)53-46-22-20-34(27-41(46)42-25-31-11-6-7-12-32(31)28-47(42)53)33-19-21-45-40(26-33)37-15-8-9-18-44(37)52(45)35-13-4-3-5-14-35/h3-29H,2H2,1H3/b24-23-.
What are the key properties of 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?
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 has a molecular weight of 676.82 g/mol, XLogP of 12.71, 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-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 is sourced from PubChem (CID 130331004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).