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

C27H17IN2 — CID 132850539

IUPAC12-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
SMILESCc1ccc(-c2c(I)c3nc4ccccc4nc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C27H17IN2/c1-16-10-12-18(13-11-16)23-24-19-7-3-2-6-17(19)14-15-20(24)26-27(25(23)28)30-22-9-5-4-8-21(22)29-26/h2-15H,1H3
InChIKeyMQZRWUMUFDUVBR-UHFFFAOYSA-N
MW496.35 g/mol
LogP7.67
Rot. Bonds1

About 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

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 (PubChem CID 132850539) has the molecular formula C27H17IN2 and a molecular weight of 496.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID132850539
Molecular FormulaC27H17IN2
Molecular Weight496.35 g/mol
Exact Mass496.04
IUPAC Name12-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
SMILESCc1ccc(-c2c(I)c3nc4ccccc4nc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C27H17IN2/c1-16-10-12-18(13-11-16)23-24-19-7-3-2-6-17(19)14-15-20(24)26-27(25(23)28)30-22-9-5-4-8-21(22)29-26/h2-15H,1H3
InChIKeyMQZRWUMUFDUVBR-UHFFFAOYSA-N
XLogP7.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.35
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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phenanthrene;toluene
CID 158347700
7-(4-methylphenyl)-12-naphthalen-2-ylbenzo[j]phenanthridine
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CID 168838204
ethane;3-(4-methylphenyl)phenanthrene
CID 142353065
7,14-bis(4-methylphenyl)-3-N,10-N-dinaphthalen-2-yl-3-N,10-N-diphenylnaphtho[1,2-b]phenanthrene-3,10-diamine
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4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2c(I)c3nc4ccccc4nc3c3ccc4ccccc4c23)cc1.
What is the InChIKey of 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?
The InChIKey is MQZRWUMUFDUVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17IN2/c1-16-10-12-18(13-11-16)23-24-19-7-3-2-6-17(19)14-15-20(24)26-27(25(23)28)30-22-9-5-4-8-21(22)29-26/h2-15H,1H3.
What are the key properties of 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?
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 has a molecular weight of 496.35 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132850539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).