2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C27H37BrN4OSi — CID 58382028

IUPAC2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3c(c(Br)cn3[Si](C(C)C)(C(C)C)C(C)C)n12
InChIInChI=1S/C27H37BrN4OSi/c1-16(2)34(17(3)4,18(5)6)31-15-22(28)25-26(31)29-14-23-24(30-19(7)32(23)25)20-10-12-21(13-11-20)27(8,9)33/h10-18,33H,1-9H3
InChIKeyHGQORSPPWAWYNR-UHFFFAOYSA-N
MW541.61 g/mol
LogP7.67
Rot. Bonds6

About 2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 58382028) has the molecular formula C27H37BrN4OSi and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
PubChem CID58382028
Molecular FormulaC27H37BrN4OSi
Molecular Weight541.61 g/mol
Exact Mass540.19
IUPAC Name2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3c(c(Br)cn3[Si](C(C)C)(C(C)C)C(C)C)n12
InChIInChI=1S/C27H37BrN4OSi/c1-16(2)34(17(3)4,18(5)6)31-15-22(28)25-26(31)29-14-23-24(30-19(7)32(23)25)20-10-12-21(13-11-20)27(8,9)33/h10-18,33H,1-9H3
InChIKeyHGQORSPPWAWYNR-UHFFFAOYSA-N
XLogP7.67
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 58382028) is 2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is Cc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3c(c(Br)cn3[Si](C(C)C)(C(C)C)C(C)C)n12.
What is the InChIKey of 2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The InChIKey is HGQORSPPWAWYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN4OSi/c1-16(2)34(17(3)4,18(5)6)31-15-22(28)25-26(31)29-14-23-24(30-19(7)32(23)25)20-10-12-21(13-11-20)27(8,9)33/h10-18,33H,1-9H3.
What are the key properties of 2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 541.61 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-bromo-12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 58382028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).