15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

C30H17BrN2 — CID 129037769

IUPAC15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
SMILESBrc1ccc(-c2nc3ccccc3c3c2ccc2ccc4cccnc4c23)c2ccccc12
InChIInChI=1S/C30H17BrN2/c31-25-16-15-22(20-7-1-2-8-21(20)25)30-24-14-13-18-11-12-19-6-5-17-32-29(19)27(18)28(24)23-9-3-4-10-26(23)33-30/h1-17H
InChIKeyNNLVXSHCPAFZJT-UHFFFAOYSA-N
MW485.38 g/mol
LogP8.67
Rot. Bonds1

About 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (PubChem CID 129037769) has the molecular formula C30H17BrN2 and a molecular weight of 485.38 g/mol. Its IUPAC name is 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
PubChem CID129037769
Molecular FormulaC30H17BrN2
Molecular Weight485.38 g/mol
Exact Mass484.06
IUPAC Name15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
SMILESBrc1ccc(-c2nc3ccccc3c3c2ccc2ccc4cccnc4c23)c2ccccc12
InChIInChI=1S/C30H17BrN2/c31-25-16-15-22(20-7-1-2-8-21(20)25)30-24-14-13-18-11-12-19-6-5-17-32-29(19)27(18)28(24)23-9-3-4-10-26(23)33-30/h1-17H
InChIKeyNNLVXSHCPAFZJT-UHFFFAOYSA-N
XLogP8.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The IUPAC name of 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (CID 129037769) is 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The canonical SMILES for 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is Brc1ccc(-c2nc3ccccc3c3c2ccc2ccc4cccnc4c23)c2ccccc12.
What is the InChIKey of 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
The InChIKey is NNLVXSHCPAFZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17BrN2/c31-25-16-15-22(20-7-1-2-8-21(20)25)30-24-14-13-18-11-12-19-6-5-17-32-29(19)27(18)28(24)23-9-3-4-10-26(23)33-30/h1-17H.
What are the key properties of 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?
15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene has a molecular weight of 485.38 g/mol, XLogP of 8.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-bromonaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 129037769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).