3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene]

C98H62BBrO2 — CID 160996451

IUPAC3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene]
SMILESBrc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cccc3cccc1c23.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3ccccc23)cc1
InChIInChI=1S/C49H30.C29H17Br.C20H15BO2/c1-2-14-31(15-3-1)46-37-20-4-6-22-39(37)47(40-23-7-5-21-38(40)46)33-28-29-44-41(30-33)35-19-9-11-26-43(35)49(44)42-25-10-8-18-34(42)36-24-12-16-32-17-13-27-45(49)48(32)36;30-19-15-16-26-23(17-19)21-10-2-4-13-25(21)29(26)24-12-3-1-9-20(24)22-11-5-7-18-8-6-14-27(29)28(18)22;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-30H;1-17H;1-13,22-23H
InChIKeyTVHSAJDKLGQKBG-UHFFFAOYSA-N
MW1362.29 g/mol
LogP24.11
Rot. Bonds4

About 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene]

3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene] (PubChem CID 160996451) has the molecular formula C98H62BBrO2 and a molecular weight of 1362.29 g/mol. Its IUPAC name is 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene].

Molecular Properties

Compound Name3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene]
PubChem CID160996451
Molecular FormulaC98H62BBrO2
Molecular Weight1362.29 g/mol
Exact Mass1360.40
IUPAC Name3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene]
SMILESBrc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cccc3cccc1c23.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3ccccc23)cc1
InChIInChI=1S/C49H30.C29H17Br.C20H15BO2/c1-2-14-31(15-3-1)46-37-20-4-6-22-39(37)47(40-23-7-5-21-38(40)46)33-28-29-44-41(30-33)35-19-9-11-26-43(35)49(44)42-25-10-8-18-34(42)36-24-12-16-32-17-13-27-45(49)48(32)36;30-19-15-16-26-23(17-19)21-10-2-4-13-25(21)29(26)24-12-3-1-9-20(24)22-11-5-7-18-8-6-14-27(29)28(18)22;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-30H;1-17H;1-13,22-23H
InChIKeyTVHSAJDKLGQKBG-UHFFFAOYSA-N
XLogP24.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001362.29
LogP ≤ 524.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene] with MolForge

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Related Compounds

3'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485119
10-bromo-7,7-diphenylbenzo[a]phenalene
CID 118532999
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485112
3'-(10-phenylanthracen-9-yl)spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene]
CID 59702604
3-(4-phenylphenyl)spiro[fluorene-9,9'-hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene]
CID 164845638
2,6-dibromonaphthalene;[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]boronic acid;9-(6-phenylnaphthalen-2-yl)-10-[6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 162087825
spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid
CID 140780247
anthracen-9-ylboronic acid;9-(4-anthracen-9-ylphenyl)-10-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]anthracene;9-bromo-10-[4-[10-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]anthracene;9-(4-bromophenyl)-10-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]anthracene;9-(9,9-dimethylfluoren-2-yl)-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene;9-(9,9-dimethylfluoren-2-yl)-10-[4-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]phenyl]anthracene;phenylboronic acid
CID 159688362
6-[10-(9,9'-spirobi[fluorene]-3-yl)anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712147
3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene
CID 162212474
9-[4-[9-(3-bromophenyl)fluoren-9-yl]phenyl]-10-phenylanthracene
CID 87087450
4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 162217055

Frequently Asked Questions

What is the IUPAC name of 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene]?
The IUPAC name of 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene] (CID 160996451) is 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene].
What is the SMILES notation for 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene]?
The canonical SMILES for 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene] is Brc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cccc3cccc1c23.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4cccc5cccc3c45)c3ccccc23)cc1.
What is the InChIKey of 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene]?
The InChIKey is TVHSAJDKLGQKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30.C29H17Br.C20H15BO2/c1-2-14-31(15-3-1)46-37-20-4-6-22-39(37)47(40-23-7-5-21-38(40)46)33-28-29-44-41(30-33)35-19-9-11-26-43(35)49(44)42-25-10-8-18-34(42)36-24-12-16-32-17-13-27-45(49)48(32)36;30-19-15-16-26-23(17-19)21-10-2-4-13-25(21)29(26)24-12-3-1-9-20(24)22-11-5-7-18-8-6-14-27(29)28(18)22;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-30H;1-17H;1-13,22-23H.
What are the key properties of 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene]?
3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene] has a molecular weight of 1362.29 g/mol, XLogP of 24.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene] is sourced from PubChem (CID 160996451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).