3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole

C72H56N4+2 — CID 123515692

IUPAC3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole
SMILESCC#CC#Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(C)c(-c3cccc[n+]3C)c2)cc1.Cc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c3ccccc23)cc1-c1cccc[n+]1C
InChIInChI=1S/C37H29N2.C35H27N2/c1-5-6-7-10-28-14-21-37-34(24-28)33-23-26(2)12-20-36(33)39(37)31-18-16-29(17-19-31)30-15-13-27(3)32(25-30)35-11-8-9-22-38(35)4;1-24-18-19-25(23-31(24)32-15-9-10-22-36(32)2)26-20-21-35(28-12-4-3-11-27(26)28)37-33-16-7-5-13-29(33)30-14-6-8-17-34(30)37/h8-9,11-25H,1-4H3;3-23H,1-2H3/q2*+1
InChIKeyMMMBFFALPWTOEY-UHFFFAOYSA-N
MW977.27 g/mol
LogP16.34
Rot. Bonds6

About 3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole

3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole (PubChem CID 123515692) has the molecular formula C72H56N4+2 and a molecular weight of 977.27 g/mol. Its IUPAC name is 3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole.

Molecular Properties

Compound Name3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole
PubChem CID123515692
Molecular FormulaC72H56N4+2
Molecular Weight977.27 g/mol
Exact Mass976.45
IUPAC Name3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole
SMILESCC#CC#Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(C)c(-c3cccc[n+]3C)c2)cc1.Cc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c3ccccc23)cc1-c1cccc[n+]1C
InChIInChI=1S/C37H29N2.C35H27N2/c1-5-6-7-10-28-14-21-37-34(24-28)33-23-26(2)12-20-36(33)39(37)31-18-16-29(17-19-31)30-15-13-27(3)32(25-30)35-11-8-9-22-38(35)4;1-24-18-19-25(23-31(24)32-15-9-10-22-36(32)2)26-20-21-35(28-12-4-3-11-27(26)28)37-33-16-7-5-13-29(33)30-14-6-8-17-34(30)37/h8-9,11-25H,1-4H3;3-23H,1-2H3/q2*+1
InChIKeyMMMBFFALPWTOEY-UHFFFAOYSA-N
XLogP16.34
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.27
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
CID 58435130
3-methyl-9-(4-methylphenyl)-6-[9-(4-methylphenyl)-6-[9-(4-methylphenyl)carbazol-3-yl]carbazol-3-yl]carbazole
CID 70866701
11-(4-phenylnaphthalen-1-yl)-5-(4-phenylphenyl)indolo[3,2-b]carbazole
CID 167029799
9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[2-(3-methylcarbazol-9-yl)-4-(4-methylphenyl)phenyl]phenyl]-3-methylcarbazole;9-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-[2-(3-methylcarbazol-9-yl)-5-(4-methylphenyl)phenyl]phenyl]-3-methylcarbazole
CID 159095382
9-[4-[4-[4-[4-(4-carbazol-9-yl-3-methylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 59742225
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,4-dimethylphenyl)phenyl]benzonitrile
CID 158410931
3-methyl-9-[4-[4-(3-methylcarbazol-9-yl)phenyl]-2-(2,5,6-trimethylpyrimidin-4-yl)phenyl]carbazole;3-methyl-9-[4-[4-(3-methylcarbazol-9-yl)phenyl]-2-(4,5,6-trimethylpyrimidin-2-yl)phenyl]carbazole
CID 159456270
3-[4-[9-[4-(4-methylphenyl)phenyl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 121287007
9-[4-carbazol-9-yl-2-[4-(4-methylphenyl)phenyl]phenyl]carbazole
CID 59742203
9-[5-cyano-2-[3-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155079936
9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 163806993
3,6-dimethyl-9-[4-[4-[(E)-2-[4-[9-(4-methylphenyl)carbazol-3-yl]phenyl]ethenyl]phenyl]phenyl]carbazole
CID 59383733

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole?
The IUPAC name of 3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole (CID 123515692) is 3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole.
What is the SMILES notation for 3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole?
The canonical SMILES for 3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole is CC#CC#Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(C)c(-c3cccc[n+]3C)c2)cc1.Cc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c3ccccc23)cc1-c1cccc[n+]1C.
What is the InChIKey of 3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole?
The InChIKey is MMMBFFALPWTOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N2.C35H27N2/c1-5-6-7-10-28-14-21-37-34(24-28)33-23-26(2)12-20-36(33)39(37)31-18-16-29(17-19-31)30-15-13-27(3)32(25-30)35-11-8-9-22-38(35)4;1-24-18-19-25(23-31(24)32-15-9-10-22-36(32)2)26-20-21-35(28-12-4-3-11-27(26)28)37-33-16-7-5-13-29(33)30-14-6-8-17-34(30)37/h8-9,11-25H,1-4H3;3-23H,1-2H3/q2*+1.
What are the key properties of 3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole?
3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole has a molecular weight of 977.27 g/mol, XLogP of 16.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole is sourced from PubChem (CID 123515692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).