4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene

C28H14Br2N4 — CID 59715567

IUPAC4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
SMILESBrc1ccc(-c2nc3cccc4c5nc(-c6ccc(Br)cc6)nc6cccc(c(n2)c34)c65)cc1
InChIInChI=1S/C28H14Br2N4/c29-17-11-7-15(8-12-17)27-31-21-5-1-3-19-23(21)26(34-27)20-4-2-6-22-24(20)25(19)33-28(32-22)16-9-13-18(30)14-10-16/h1-14H
InChIKeyURQGPOBJLIWJOJ-UHFFFAOYSA-N
MW566.26 g/mol
LogP8.18
Rot. Bonds2

About 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene

4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene (PubChem CID 59715567) has the molecular formula C28H14Br2N4 and a molecular weight of 566.26 g/mol. Its IUPAC name is 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene.

Molecular Properties

Compound Name4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
PubChem CID59715567
Molecular FormulaC28H14Br2N4
Molecular Weight566.26 g/mol
Exact Mass563.96
IUPAC Name4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
SMILESBrc1ccc(-c2nc3cccc4c5nc(-c6ccc(Br)cc6)nc6cccc(c(n2)c34)c65)cc1
InChIInChI=1S/C28H14Br2N4/c29-17-11-7-15(8-12-17)27-31-21-5-1-3-19-23(21)26(34-27)20-4-2-6-22-24(20)25(19)33-28(32-22)16-9-13-18(30)14-10-16/h1-14H
InChIKeyURQGPOBJLIWJOJ-UHFFFAOYSA-N
XLogP8.18
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.26
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
The IUPAC name of 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene (CID 59715567) is 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene.
What is the SMILES notation for 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
The canonical SMILES for 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene is Brc1ccc(-c2nc3cccc4c5nc(-c6ccc(Br)cc6)nc6cccc(c(n2)c34)c65)cc1.
What is the InChIKey of 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
The InChIKey is URQGPOBJLIWJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Br2N4/c29-17-11-7-15(8-12-17)27-31-21-5-1-3-19-23(21)26(34-27)20-4-2-6-22-24(20)25(19)33-28(32-22)16-9-13-18(30)14-10-16/h1-14H.
What are the key properties of 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene?
4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene has a molecular weight of 566.26 g/mol, XLogP of 8.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene is sourced from PubChem (CID 59715567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).