2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol

C30H21N5O2 — CID 1385673

IUPAC2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
SMILESOc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)n(Cc4ccco4)c3ncn2n1
InChIInChI=1S/C30H21N5O2/c36-24-16-8-7-15-23(24)28-32-30-26-25(20-10-3-1-4-11-20)27(21-12-5-2-6-13-21)34(18-22-14-9-17-37-22)29(26)31-19-35(30)33-28/h1-17,19,36H,18H2
InChIKeyVMMSICMLWJMHFJ-UHFFFAOYSA-N
MW483.53 g/mol
LogP6.43
Rot. Bonds5

About 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol

2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol (PubChem CID 1385673) has the molecular formula C30H21N5O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol.

Molecular Properties

Compound Name2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
PubChem CID1385673
Molecular FormulaC30H21N5O2
Molecular Weight483.53 g/mol
Exact Mass483.17
IUPAC Name2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
SMILESOc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)n(Cc4ccco4)c3ncn2n1
InChIInChI=1S/C30H21N5O2/c36-24-16-8-7-15-23(24)28-32-30-26-25(20-10-3-1-4-11-20)27(21-12-5-2-6-13-21)34(18-22-14-9-17-37-22)29(26)31-19-35(30)33-28/h1-17,19,36H,18H2
InChIKeyVMMSICMLWJMHFJ-UHFFFAOYSA-N
XLogP6.43
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The IUPAC name of 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol (CID 1385673) is 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol.
What is the SMILES notation for 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The canonical SMILES for 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol is Oc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)n(Cc4ccco4)c3ncn2n1.
What is the InChIKey of 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The InChIKey is VMMSICMLWJMHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O2/c36-24-16-8-7-15-23(24)28-32-30-26-25(20-10-3-1-4-11-20)27(21-12-5-2-6-13-21)34(18-22-14-9-17-37-22)29(26)31-19-35(30)33-28/h1-17,19,36H,18H2.
What are the key properties of 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol has a molecular weight of 483.53 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(furan-2-ylmethyl)-11,12-diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol is sourced from PubChem (CID 1385673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).