3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one

C31H16Br2O — CID 88948959

IUPAC3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one
SMILESO=c1c(-c2cccc(Br)c2)c2c3cccc4ccc5cccc(c2c1-c1cccc(Br)c1)c5c43
InChIInChI=1S/C31H16Br2O/c32-21-9-1-7-19(15-21)27-29-23-11-3-5-17-13-14-18-6-4-12-24(26(18)25(17)23)30(29)28(31(27)34)20-8-2-10-22(33)16-20/h1-16H
InChIKeyPESHKLDAJJAOGI-UHFFFAOYSA-N
MW564.28 g/mol
LogP9.39
Rot. Bonds2

About 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one

3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one (PubChem CID 88948959) has the molecular formula C31H16Br2O and a molecular weight of 564.28 g/mol. Its IUPAC name is 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one.

Molecular Properties

Compound Name3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one
PubChem CID88948959
Molecular FormulaC31H16Br2O
Molecular Weight564.28 g/mol
Exact Mass561.96
IUPAC Name3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one
SMILESO=c1c(-c2cccc(Br)c2)c2c3cccc4ccc5cccc(c2c1-c1cccc(Br)c1)c5c43
InChIInChI=1S/C31H16Br2O/c32-21-9-1-7-19(15-21)27-29-23-11-3-5-17-13-14-18-6-4-12-24(26(18)25(17)23)30(29)28(31(27)34)20-8-2-10-22(33)16-20/h1-16H
InChIKeyPESHKLDAJJAOGI-UHFFFAOYSA-N
XLogP9.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.28
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one with MolForge

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Related Compounds

3,6,14,16-tetrakis(3-bromophenyl)-4-phenylhexacyclo[10.9.2.02,7.08,23.013,17.018,22]tricosa-1(22),2,4,6,8(23),9,11,13,16,18,20-undecaen-15-one
CID 118065875
tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
CID 139077179
3-(3-bromophenyl)phenanthrene
CID 58194169
7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one
CID 118038191
4-bromopyrene
CID 3014036
6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one
CID 122205030
9-[2-(3-bromophenyl)phenyl]phenanthrene
CID 144984920
5-(3-bromophenyl)acenaphthylene
CID 71084450
1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737
hexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-3-one
CID 23692
9-[4-(3-bromophenyl)phenyl]-10-phenylanthracene
CID 86607954
3-(3-bromophenyl)-4-methylchromen-2-one
CID 688765

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one?
The IUPAC name of 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one (CID 88948959) is 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one.
What is the SMILES notation for 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one?
The canonical SMILES for 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one is O=c1c(-c2cccc(Br)c2)c2c3cccc4ccc5cccc(c2c1-c1cccc(Br)c1)c5c43.
What is the InChIKey of 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one?
The InChIKey is PESHKLDAJJAOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16Br2O/c32-21-9-1-7-19(15-21)27-29-23-11-3-5-17-13-14-18-6-4-12-24(26(18)25(17)23)30(29)28(31(27)34)20-8-2-10-22(33)16-20/h1-16H.
What are the key properties of 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one?
3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one has a molecular weight of 564.28 g/mol, XLogP of 9.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-bromophenyl)pentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2,5,7,9,11(19),12,14(18),15-nonaen-4-one is sourced from PubChem (CID 88948959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).