2-[4-[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

C27H38N4OSi — CID 58382017

IUPAC2-[4-[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(ccn3[Si](C(C)C)(C(C)C)C(C)C)n12
InChIInChI=1S/C27H38N4OSi/c1-17(2)33(18(3)4,19(5)6)30-15-14-23-26(30)28-16-24-25(29-20(7)31(23)24)21-10-12-22(13-11-21)27(8,9)32/h10-19,32H,1-9H3
InChIKeyDUURPWLNLPMUSI-UHFFFAOYSA-N
MW462.71 g/mol
LogP6.91
Rot. Bonds6

About 2-[4-[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-[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 58382017) has the molecular formula C27H38N4OSi and a molecular weight of 462.71 g/mol. Its IUPAC name is 2-[4-[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-[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 CID58382017
Molecular FormulaC27H38N4OSi
Molecular Weight462.71 g/mol
Exact Mass462.28
IUPAC Name2-[4-[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(ccn3[Si](C(C)C)(C(C)C)C(C)C)n12
InChIInChI=1S/C27H38N4OSi/c1-17(2)33(18(3)4,19(5)6)30-15-14-23-26(30)28-16-24-25(29-20(7)31(23)24)21-10-12-22(13-11-21)27(8,9)32/h10-19,32H,1-9H3
InChIKeyDUURPWLNLPMUSI-UHFFFAOYSA-N
XLogP6.91
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.71
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[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-[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 58382017) is 2-[4-[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-[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-[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(ccn3[Si](C(C)C)(C(C)C)C(C)C)n12.
What is the InChIKey of 2-[4-[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 DUURPWLNLPMUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4OSi/c1-17(2)33(18(3)4,19(5)6)30-15-14-23-26(30)28-16-24-25(29-20(7)31(23)24)21-10-12-22(13-11-21)27(8,9)32/h10-19,32H,1-9H3.
What are the key properties of 2-[4-[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-[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 462.71 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[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 58382017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).