(5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one

C41H30Br2N2O5 — CID 166439932

IUPAC(5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one
SMILESO=C1N(Cc2ccccc2)c2ccc(Br)cc2[C@@]12c1c(-c3ccc4ccccc4c3)oc3c1[C@@](O)(CCC3)[C@H]([N+](=O)[O-])[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C41H30Br2N2O5/c42-29-16-14-26(15-17-29)34-38(45(48)49)40(47)20-6-11-33-35(40)36(37(50-33)28-13-12-25-9-4-5-10-27(25)21-28)41(34)31-22-30(43)18-19-32(31)44(39(41)46)23-24-7-2-1-3-8-24/h1-5,7-10,12-19,21-22,34,38,47H,6,11,20,23H2/t34-,38-,40+,41-/m1/s1
InChIKeyYCMWSKMROBRFIT-QOLXTOOVSA-N
MW790.51 g/mol
LogP9.42
Rot. Bonds5

About (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one

(5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one (PubChem CID 166439932) has the molecular formula C41H30Br2N2O5 and a molecular weight of 790.51 g/mol. Its IUPAC name is (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one.

Molecular Properties

Compound Name(5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one
PubChem CID166439932
Molecular FormulaC41H30Br2N2O5
Molecular Weight790.51 g/mol
Exact Mass788.05
IUPAC Name(5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one
SMILESO=C1N(Cc2ccccc2)c2ccc(Br)cc2[C@@]12c1c(-c3ccc4ccccc4c3)oc3c1[C@@](O)(CCC3)[C@H]([N+](=O)[O-])[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C41H30Br2N2O5/c42-29-16-14-26(15-17-29)34-38(45(48)49)40(47)20-6-11-33-35(40)36(37(50-33)28-13-12-25-9-4-5-10-27(25)21-28)41(34)31-22-30(43)18-19-32(31)44(39(41)46)23-24-7-2-1-3-8-24/h1-5,7-10,12-19,21-22,34,38,47H,6,11,20,23H2/t34-,38-,40+,41-/m1/s1
InChIKeyYCMWSKMROBRFIT-QOLXTOOVSA-N
XLogP9.42
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.51
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one?
The IUPAC name of (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one (CID 166439932) is (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one.
What is the SMILES notation for (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one?
The canonical SMILES for (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one is O=C1N(Cc2ccccc2)c2ccc(Br)cc2[C@@]12c1c(-c3ccc4ccccc4c3)oc3c1[C@@](O)(CCC3)[C@H]([N+](=O)[O-])[C@H]2c1ccc(Br)cc1.
What is the InChIKey of (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one?
The InChIKey is YCMWSKMROBRFIT-QOLXTOOVSA-N. The full InChI is InChI=1S/C41H30Br2N2O5/c42-29-16-14-26(15-17-29)34-38(45(48)49)40(47)20-6-11-33-35(40)36(37(50-33)28-13-12-25-9-4-5-10-27(25)21-28)41(34)31-22-30(43)18-19-32(31)44(39(41)46)23-24-7-2-1-3-8-24/h1-5,7-10,12-19,21-22,34,38,47H,6,11,20,23H2/t34-,38-,40+,41-/m1/s1.
What are the key properties of (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one?
(5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one has a molecular weight of 790.51 g/mol, XLogP of 9.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,8S)-1'-benzyl-5'-bromo-6-(4-bromophenyl)-8-hydroxy-3-naphthalen-2-yl-7-nitrospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,3'-indole]-2'-one is sourced from PubChem (CID 166439932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).