3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene

C42H26Br2O — CID 59538659

IUPAC3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene
SMILESBrc1ccc(C23OC(c4ccc(Br)cc4)(c4ccccc42)C2c4ccc(-c5ccc6ccccc6c5)c5cccc(c45)C23)cc1
InChIInChI=1S/C42H26Br2O/c43-30-18-14-28(15-19-30)41-36-10-3-4-11-37(36)42(45-41,29-16-20-31(44)21-17-29)40-35-23-22-32(33-8-5-9-34(38(33)35)39(40)41)27-13-12-25-6-1-2-7-26(25)24-27/h1-24,39-40H
InChIKeyJDMNYBRUSCYSET-UHFFFAOYSA-N
MW706.48 g/mol
LogP11.60
Rot. Bonds3

About 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene

3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene (PubChem CID 59538659) has the molecular formula C42H26Br2O and a molecular weight of 706.48 g/mol. Its IUPAC name is 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene.

Molecular Properties

Compound Name3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene
PubChem CID59538659
Molecular FormulaC42H26Br2O
Molecular Weight706.48 g/mol
Exact Mass704.04
IUPAC Name3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene
SMILESBrc1ccc(C23OC(c4ccc(Br)cc4)(c4ccccc42)C2c4ccc(-c5ccc6ccccc6c5)c5cccc(c45)C23)cc1
InChIInChI=1S/C42H26Br2O/c43-30-18-14-28(15-19-30)41-36-10-3-4-11-37(36)42(45-41,29-16-20-31(44)21-17-29)40-35-23-22-32(33-8-5-9-34(38(33)35)39(40)41)27-13-12-25-6-1-2-7-26(25)24-27/h1-24,39-40H
InChIKeyJDMNYBRUSCYSET-UHFFFAOYSA-N
XLogP11.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.48
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene?
The IUPAC name of 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene (CID 59538659) is 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene.
What is the SMILES notation for 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene?
The canonical SMILES for 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene is Brc1ccc(C23OC(c4ccc(Br)cc4)(c4ccccc42)C2c4ccc(-c5ccc6ccccc6c5)c5cccc(c45)C23)cc1.
What is the InChIKey of 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene?
The InChIKey is JDMNYBRUSCYSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26Br2O/c43-30-18-14-28(15-19-30)41-36-10-3-4-11-37(36)42(45-41,29-16-20-31(44)21-17-29)40-35-23-22-32(33-8-5-9-34(38(33)35)39(40)41)27-13-12-25-6-1-2-7-26(25)24-27/h1-24,39-40H.
What are the key properties of 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene?
3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene has a molecular weight of 706.48 g/mol, XLogP of 11.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-bis(4-bromophenyl)-15-naphthalen-2-yl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene is sourced from PubChem (CID 59538659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).