16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C31H19BrO2 — CID 138574315

IUPAC16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESBrc1cccc2c1Oc1cc3c(cc1O2)-c1ccccc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H19BrO2/c32-26-16-9-17-27-30(26)34-29-19-25-23(18-28(29)33-27)22-14-7-8-15-24(22)31(25,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H
InChIKeyPORHTALIGSXURK-UHFFFAOYSA-N
MW503.40 g/mol
LogP8.71
Rot. Bonds2

About 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 138574315) has the molecular formula C31H19BrO2 and a molecular weight of 503.40 g/mol. Its IUPAC name is 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
PubChem CID138574315
Molecular FormulaC31H19BrO2
Molecular Weight503.40 g/mol
Exact Mass502.06
IUPAC Name16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESBrc1cccc2c1Oc1cc3c(cc1O2)-c1ccccc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H19BrO2/c32-26-16-9-17-27-30(26)34-29-19-25-23(18-28(29)33-27)22-14-7-8-15-24(22)31(25,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H
InChIKeyPORHTALIGSXURK-UHFFFAOYSA-N
XLogP8.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene with MolForge

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Related Compounds

2-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]pyridine
CID 138574011
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)quinoline
CID 138573721
4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-2,6-dipyridin-2-ylpyridine
CID 138573850
2-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylquinoline
CID 138573853
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline
CID 138573838
2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138573675
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)-4-(4-phenylphenyl)quinazoline
CID 138573837
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 163599586
2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138573974
4-[3-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573885
4-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573993
2'-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]
CID 170018367

Frequently Asked Questions

What is the IUPAC name of 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 138574315) is 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is Brc1cccc2c1Oc1cc3c(cc1O2)-c1ccccc1C3(c1ccccc1)c1ccccc1.
What is the InChIKey of 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The InChIKey is PORHTALIGSXURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrO2/c32-26-16-9-17-27-30(26)34-29-19-25-23(18-28(29)33-27)22-14-7-8-15-24(22)31(25,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H.
What are the key properties of 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 503.40 g/mol, XLogP of 8.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 138574315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).