2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C60H40BBrO4 — CID 160937659

IUPAC2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESBrc1c(Oc2cccc(-c3ccccc3)c2)cccc1Oc1cccc(-c2ccccc2)c1.c1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1
InChIInChI=1S/C30H19BO2.C30H21BrO2/c1-3-8-20(9-4-1)22-14-16-24-28(18-22)32-26-12-7-13-27-30(26)31(24)25-17-15-23(19-29(25)33-27)21-10-5-2-6-11-21;31-30-28(32-26-16-7-14-24(20-26)22-10-3-1-4-11-22)18-9-19-29(30)33-27-17-8-15-25(21-27)23-12-5-2-6-13-23/h1-19H;1-21H
InChIKeySUBXIDHDTCHUIN-UHFFFAOYSA-N
MW915.69 g/mol
LogP15.12
Rot. Bonds8

About 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 160937659) has the molecular formula C60H40BBrO4 and a molecular weight of 915.69 g/mol. Its IUPAC name is 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID160937659
Molecular FormulaC60H40BBrO4
Molecular Weight915.69 g/mol
Exact Mass914.22
IUPAC Name2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESBrc1c(Oc2cccc(-c3ccccc3)c2)cccc1Oc1cccc(-c2ccccc2)c1.c1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1
InChIInChI=1S/C30H19BO2.C30H21BrO2/c1-3-8-20(9-4-1)22-14-16-24-28(18-22)32-26-12-7-13-27-30(26)31(24)25-17-15-23(19-29(25)33-27)21-10-5-2-6-11-21;31-30-28(32-26-16-7-14-24(20-26)22-10-3-1-4-11-22)18-9-19-29(30)33-27-17-8-15-25(21-27)23-12-5-2-6-13-23/h1-19H;1-21H
InChIKeySUBXIDHDTCHUIN-UHFFFAOYSA-N
XLogP15.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.69
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

4-[4-(17-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]pyridine
CID 144879419
5-phenyl-17-(10-phenylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 159640371
N,N,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 163467101
8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene
CID 159581069
11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293280
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159026532
1,3-diphenoxybenzene;5-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159963957
3-[3-(5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]pyridine
CID 144879603
N,N,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 159029817
3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine
CID 144879490
9-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yloxy)phenyl]-3,6-diphenylcarbazole
CID 169059143
5-[2-(7'-phenyl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 154590924

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 160937659) is 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Brc1c(Oc2cccc(-c3ccccc3)c2)cccc1Oc1cccc(-c2ccccc2)c1.c1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1.
What is the InChIKey of 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is SUBXIDHDTCHUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BO2.C30H21BrO2/c1-3-8-20(9-4-1)22-14-16-24-28(18-22)32-26-12-7-13-27-30(26)31(24)25-17-15-23(19-29(25)33-27)21-10-5-2-6-11-21;31-30-28(32-26-16-7-14-24(20-26)22-10-3-1-4-11-22)18-9-19-29(30)33-27-17-8-15-25(21-27)23-12-5-2-6-13-23/h1-19H;1-21H.
What are the key properties of 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 915.69 g/mol, XLogP of 15.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-bis(3-phenylphenoxy)benzene;5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 160937659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).