3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole

C60H48I3N3O3 — CID 139045597

IUPAC3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole
SMILESCOc1ccc(-c2c(I)ccc3c2c2ccccc2n3C)cc1.COc1ccc(-c2c(I)ccc3c2c2ccccc2n3C)cc1.COc1ccc(-c2c(I)ccc3c2c2ccccc2n3C)cc1
InChIInChI=1S/3C20H16INO/c3*1-22-17-6-4-3-5-15(17)20-18(22)12-11-16(21)19(20)13-7-9-14(23-2)10-8-13/h3*3-12H,1-2H3
InChIKeyYESLATLPAJHQNK-UHFFFAOYSA-N
MW1239.77 g/mol
LogP16.84
Rot. Bonds6

About 3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole

3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole (PubChem CID 139045597) has the molecular formula C60H48I3N3O3 and a molecular weight of 1239.77 g/mol. Its IUPAC name is 3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole.

Molecular Properties

Compound Name3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole
PubChem CID139045597
Molecular FormulaC60H48I3N3O3
Molecular Weight1239.77 g/mol
Exact Mass1239.08
IUPAC Name3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole
SMILESCOc1ccc(-c2c(I)ccc3c2c2ccccc2n3C)cc1.COc1ccc(-c2c(I)ccc3c2c2ccccc2n3C)cc1.COc1ccc(-c2c(I)ccc3c2c2ccccc2n3C)cc1
InChIInChI=1S/3C20H16INO/c3*1-22-17-6-4-3-5-15(17)20-18(22)12-11-16(21)19(20)13-7-9-14(23-2)10-8-13/h3*3-12H,1-2H3
InChIKeyYESLATLPAJHQNK-UHFFFAOYSA-N
XLogP16.84
TPSA42.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.77
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-6-(4-methoxyphenyl)-11-methylbenzo[a]carbazole
CID 56931368
2-(4-methoxyphenyl)-9-methylcarbazol-4-ol
CID 155167849
4-(3-amino-9-methylcarbazol-4-yl)phenol
CID 174504133
4-(3-hydroxy-9-methylcarbazol-4-yl)-9-methylcarbazol-3-ol
CID 169016358
5-iodo-6-(4-methoxyphenyl)-7-methylindolo[1,2-a]quinoline
CID 139091933
10,14-dimethyl-2-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 12780582
2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one
CID 135059898
2-(4-methoxyphenyl)-1-methyl-3-nitrosoindole
CID 155676892
3-(4-methoxyphenyl)-4-methylthieno[3,4-b]indole
CID 10493963
9-[4-(4-methoxyphenyl)phenyl]carbazole
CID 58905910
[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
CID 101435857
ethane;9-methyl-3-(9-methylcarbazol-3-yl)carbazole
CID 158738351

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole?
The IUPAC name of 3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole (CID 139045597) is 3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole.
What is the SMILES notation for 3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole?
The canonical SMILES for 3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole is COc1ccc(-c2c(I)ccc3c2c2ccccc2n3C)cc1.COc1ccc(-c2c(I)ccc3c2c2ccccc2n3C)cc1.COc1ccc(-c2c(I)ccc3c2c2ccccc2n3C)cc1.
What is the InChIKey of 3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole?
The InChIKey is YESLATLPAJHQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H16INO/c3*1-22-17-6-4-3-5-15(17)20-18(22)12-11-16(21)19(20)13-7-9-14(23-2)10-8-13/h3*3-12H,1-2H3.
What are the key properties of 3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole?
3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole has a molecular weight of 1239.77 g/mol, XLogP of 16.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole is sourced from PubChem (CID 139045597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).