7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine

C25H18IN — CID 102489494

IUPAC7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine
SMILESCc1ccc(-c2c(I)c3ncc4ccccc4c3c3ccc(C)cc23)cc1
InChIInChI=1S/C25H18IN/c1-15-7-10-17(11-8-15)22-21-13-16(2)9-12-20(21)23-19-6-4-3-5-18(19)14-27-25(23)24(22)26/h3-14H,1-2H3
InChIKeyCMZSVNJHWJWFLY-UHFFFAOYSA-N
MW459.33 g/mol
LogP7.43
Rot. Bonds1

About 7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine

7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine (PubChem CID 102489494) has the molecular formula C25H18IN and a molecular weight of 459.33 g/mol. Its IUPAC name is 7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine.

Molecular Properties

Compound Name7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine
PubChem CID102489494
Molecular FormulaC25H18IN
Molecular Weight459.33 g/mol
Exact Mass459.05
IUPAC Name7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine
SMILESCc1ccc(-c2c(I)c3ncc4ccccc4c3c3ccc(C)cc23)cc1
InChIInChI=1S/C25H18IN/c1-15-7-10-17(11-8-15)22-21-13-16(2)9-12-20(21)23-19-6-4-3-5-18(19)14-27-25(23)24(22)26/h3-14H,1-2H3
InChIKeyCMZSVNJHWJWFLY-UHFFFAOYSA-N
XLogP7.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 57.43
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

2-methyl-9,10-bis(4-methylphenyl)phenanthrene
CID 102170161
12-iodo-13-(4-methylphenyl)-3,10-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 132850539
2-methylphenanthridine
CID 14384826
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
1,4-dimethylphenanthridine
CID 122403892
9-methylphenanthridine
CID 10987123
2-iodo-11-methylphenanthro[9,10-b]pyridine
CID 166789626
3-(4-methoxyphenyl)-4-(4-methylphenyl)isoquinoline
CID 122403203
10,15-dimethyl-5,20-diphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7(12),8,10,13(18),14,16,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene
CID 123686165
2-(6-methyl-9,10-dinaphthalen-1-ylanthracen-2-yl)-6-phenylpyridine
CID 59722146
6-methyl-N-naphthalen-2-yl-9,10-diphenyl-N-(4-phenylphenyl)anthracen-2-amine
CID 143494720
3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene
CID 140722712

Frequently Asked Questions

What is the IUPAC name of 7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine?
The IUPAC name of 7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine (CID 102489494) is 7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine.
What is the SMILES notation for 7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine?
The canonical SMILES for 7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine is Cc1ccc(-c2c(I)c3ncc4ccccc4c3c3ccc(C)cc23)cc1.
What is the InChIKey of 7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine?
The InChIKey is CMZSVNJHWJWFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18IN/c1-15-7-10-17(11-8-15)22-21-13-16(2)9-12-20(21)23-19-6-4-3-5-18(19)14-27-25(23)24(22)26/h3-14H,1-2H3.
What are the key properties of 7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine?
7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine has a molecular weight of 459.33 g/mol, XLogP of 7.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-10-methyl-8-(4-methylphenyl)benzo[a]phenanthridine is sourced from PubChem (CID 102489494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).