14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C32H19BrO — CID 118616105

IUPAC14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESBrc1ccc(-c2cccc(-c3c4ccccc4cc4c3oc3ccc5ccccc5c34)c2)cc1
InChIInChI=1S/C32H19BrO/c33-25-15-12-20(13-16-25)22-8-5-9-24(18-22)30-27-11-4-2-7-23(27)19-28-31-26-10-3-1-6-21(26)14-17-29(31)34-32(28)30/h1-19H
InChIKeyDMXDWELUCAZECN-UHFFFAOYSA-N
MW499.41 g/mol
LogP9.99
Rot. Bonds2

About 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 118616105) has the molecular formula C32H19BrO and a molecular weight of 499.41 g/mol. Its IUPAC name is 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID118616105
Molecular FormulaC32H19BrO
Molecular Weight499.41 g/mol
Exact Mass498.06
IUPAC Name14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESBrc1ccc(-c2cccc(-c3c4ccccc4cc4c3oc3ccc5ccccc5c34)c2)cc1
InChIInChI=1S/C32H19BrO/c33-25-15-12-20(13-16-25)22-8-5-9-24(18-22)30-27-11-4-2-7-23(27)19-28-31-26-10-3-1-6-21(26)14-17-29(31)34-32(28)30/h1-19H
InChIKeyDMXDWELUCAZECN-UHFFFAOYSA-N
XLogP9.99
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Related Compounds

6-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 88568957
16-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
CID 130188793
2-naphthalen-2-yl-4-phenyl-6-[6-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-2-yl]-1,3,5-triazine
CID 170211717
2,4-dinaphthalen-2-yl-6-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-1,3,5-triazine
CID 170212995
16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dioxahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 130185452
10-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 88568907
6-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;10-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran;10-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran;6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;6-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;10-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;10-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 159563622
6-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;6-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;10-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 163968763
2-(10-dibenzofuran-2-ylanthracen-9-yl)dibenzofuran;4-(10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran;2-[4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;6-(10-naphtho[2,3-b][1]benzofuran-6-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;10-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran;10-[4-[10-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
CID 161432502
N-naphthalen-1-yl-6-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine
CID 169296294
14-[4-(10-phenylanthracen-9-yl)phenyl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130190122
18-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190099

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 118616105) is 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is Brc1ccc(-c2cccc(-c3c4ccccc4cc4c3oc3ccc5ccccc5c34)c2)cc1.
What is the InChIKey of 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is DMXDWELUCAZECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19BrO/c33-25-15-12-20(13-16-25)22-8-5-9-24(18-22)30-27-11-4-2-7-23(27)19-28-31-26-10-3-1-6-21(26)14-17-29(31)34-32(28)30/h1-19H.
What are the key properties of 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 499.41 g/mol, XLogP of 9.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(4-bromophenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 118616105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).