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

C17H9BrN4 — CID 159760733

IUPAC18-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
SMILESBrc1ccc2c(c1)nc1c3cccnc3c3cccnc3n21
InChIInChI=1S/C17H9BrN4/c18-10-5-6-14-13(9-10)21-17-12-4-1-7-19-15(12)11-3-2-8-20-16(11)22(14)17/h1-9H
InChIKeyGNLIVMJVXCVWOK-UHFFFAOYSA-N
MW349.19 g/mol
LogP4.35
Rot. Bonds

About 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

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 (PubChem CID 159760733) has the molecular formula C17H9BrN4 and a molecular weight of 349.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID159760733
Molecular FormulaC17H9BrN4
Molecular Weight349.19 g/mol
Exact Mass348.00
IUPAC Name18-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
SMILESBrc1ccc2c(c1)nc1c3cccnc3c3cccnc3n21
InChIInChI=1S/C17H9BrN4/c18-10-5-6-14-13(9-10)21-17-12-4-1-7-19-15(12)11-3-2-8-20-16(11)22(14)17/h1-9H
InChIKeyGNLIVMJVXCVWOK-UHFFFAOYSA-N
XLogP4.35
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 135379660
6-(3,10,12-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-21-yl)-3,10,12,15-tetrazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
CID 146436934
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
6-bromo-9-methylpyrido[2,3-b]indole
CID 19439810
11-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 90432258
26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
CID 163503874
19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 163637513
11-bromoquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);ruthenium
CID 162460175
3,10,12,15,23,30-hexazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene
CID 138474687
21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene
CID 146722032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2c(c1)nc1c3cccnc3c3cccnc3n21.
What is the InChIKey of 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?
The InChIKey is GNLIVMJVXCVWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN4/c18-10-5-6-14-13(9-10)21-17-12-4-1-7-19-15(12)11-3-2-8-20-16(11)22(14)17/h1-9H.
What are the key properties of 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?
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 has a molecular weight of 349.19 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159760733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).