5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole

C29H20IN — CID 90231406

IUPAC5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole
SMILESCc1c(-c2c(I)ccc3c2ccn3-c2ccccc2)c2ccccc2c2ccccc12
InChIInChI=1S/C29H20IN/c1-19-21-11-5-6-12-22(21)23-13-7-8-14-24(23)28(19)29-25-17-18-31(20-9-3-2-4-10-20)27(25)16-15-26(29)30/h2-18H,1H3
InChIKeyQDQTYVCCVPVYDQ-UHFFFAOYSA-N
MW509.39 g/mol
LogP8.52
Rot. Bonds2

About 5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole

5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole (PubChem CID 90231406) has the molecular formula C29H20IN and a molecular weight of 509.39 g/mol. Its IUPAC name is 5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole.

Molecular Properties

Compound Name5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole
PubChem CID90231406
Molecular FormulaC29H20IN
Molecular Weight509.39 g/mol
Exact Mass509.06
IUPAC Name5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole
SMILESCc1c(-c2c(I)ccc3c2ccn3-c2ccccc2)c2ccccc2c2ccccc12
InChIInChI=1S/C29H20IN/c1-19-21-11-5-6-12-22(21)23-13-7-8-14-24(23)28(19)29-25-17-18-31(20-9-3-2-4-10-20)27(25)16-15-26(29)30/h2-18H,1H3
InChIKeyQDQTYVCCVPVYDQ-UHFFFAOYSA-N
XLogP8.52
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-phenylindole
CID 138964714
3-(10-methylanthracen-9-yl)-9-phenylcarbazole
CID 121339805
6-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-3-phenylpyrrolo[2,3-c]carbazole;6-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-phenylpyrrolo[2,3-c]carbazole
CID 160506334
4,6-dimethyl-1-phenylindole;ethane
CID 156724635
4-(bromomethyl)-1-phenylindole
CID 150329569
10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole
CID 118315429
3-phenyl-6-(3-triphenylen-2-ylphenyl)pyrrolo[2,3-c]carbazole
CID 118315256
3-phenyl-10-[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole
CID 90090906
3-phenyl-10-(3-triphenylen-2-ylphenyl)pyrrolo[3,2-a]carbazole
CID 118314949
3-phenyl-10-[4-(7-phenyltriphenylen-2-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 118314952
4-(2-methylsulfonylphenyl)-1-phenylindole
CID 67640939
9-(4-methylphenyl)-N-phenyl-N-[4-(3-phenylpyrrolo[2,3-c]carbazol-6-yl)phenyl]carbazol-3-amine
CID 118315327

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole?
The IUPAC name of 5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole (CID 90231406) is 5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole.
What is the SMILES notation for 5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole?
The canonical SMILES for 5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole is Cc1c(-c2c(I)ccc3c2ccn3-c2ccccc2)c2ccccc2c2ccccc12.
What is the InChIKey of 5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole?
The InChIKey is QDQTYVCCVPVYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20IN/c1-19-21-11-5-6-12-22(21)23-13-7-8-14-24(23)28(19)29-25-17-18-31(20-9-3-2-4-10-20)27(25)16-15-26(29)30/h2-18H,1H3.
What are the key properties of 5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole?
5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole has a molecular weight of 509.39 g/mol, XLogP of 8.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(10-methylphenanthren-9-yl)-1-phenylindole is sourced from PubChem (CID 90231406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).