4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C25H14BrN5 — CID 158990238

IUPAC4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESBrc1nc2c3cccnc3c3cccnc3n2c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C25H14BrN5/c26-22-25(30-19-11-3-1-7-15(19)16-8-2-4-12-20(16)30)31-23-17(9-6-14-28-23)21-18(24(31)29-22)10-5-13-27-21/h1-14H
InChIKeyZZDOAFNFZQXLGX-UHFFFAOYSA-N
MW464.33 g/mol
LogP6.29
Rot. Bonds1

About 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 158990238) has the molecular formula C25H14BrN5 and a molecular weight of 464.33 g/mol. Its IUPAC name is 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
PubChem CID158990238
Molecular FormulaC25H14BrN5
Molecular Weight464.33 g/mol
Exact Mass463.04
IUPAC Name4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESBrc1nc2c3cccnc3c3cccnc3n2c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C25H14BrN5/c26-22-25(30-19-11-3-1-7-15(19)16-8-2-4-12-20(16)30)31-23-17(9-6-14-28-23)21-18(24(31)29-22)10-5-13-27-21/h1-14H
InChIKeyZZDOAFNFZQXLGX-UHFFFAOYSA-N
XLogP6.29
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.33
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene with MolForge

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Related Compounds

3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 176776052
3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 158990237
3,4-di(carbazol-9-yl)-2,5,11,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 176776078
18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 159760733
9,18-diphenyl-9,18,21,23,29,35-hexazanonacyclo[18.15.0.02,10.03,8.011,19.012,17.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,12,14,16,19,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159905564
16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 162470923
9-(2-bromophenyl)pyrido[2,3-b]indole
CID 170774308
2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol
CID 162152915
3-bromo-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 140950757
9-phenylpyrido[2,3-b]indole
CID 15939260
18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 159760734
20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene
CID 158948075

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 158990238) is 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Brc1nc2c3cccnc3c3cccnc3n2c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The InChIKey is ZZDOAFNFZQXLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrN5/c26-22-25(30-19-11-3-1-7-15(19)16-8-2-4-12-20(16)30)31-23-17(9-6-14-28-23)21-18(24(31)29-22)10-5-13-27-21/h1-14H.
What are the key properties of 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 464.33 g/mol, XLogP of 6.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 158990238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).