CID 162148787

C104H65BBrO4 — CID 162148787

IUPAC—
SMILESBrc1cccc(-c2ccc3oc4ccc5ccccc5c4c3c2)c1.O[B]Oc1c2ccccc2c(-c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc12.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc(-c4ccc5oc6ccc7ccccc7c6c5c4)c3)c3ccccc23)c1
InChIInChI=1S/C52H32O.C30H20BO2.C22H13BrO/c1-2-13-35-29-38(24-23-33(35)11-1)36-14-9-16-40(30-36)50-43-19-5-7-21-45(43)51(46-22-8-6-20-44(46)50)41-17-10-15-37(31-41)39-26-27-48-47(32-39)52-42-18-4-3-12-34(42)25-28-49(52)53-48;32-31-33-30-27-14-5-3-12-25(27)29(26-13-4-6-15-28(26)30)24-11-7-10-22(19-24)23-17-16-20-8-1-2-9-21(20)18-23;23-17-6-3-5-15(12-17)16-9-10-20-19(13-16)22-18-7-2-1-4-14(18)8-11-21(22)24-20/h1-32H;1-19,32H;1-13H
InChIKeyOHIAXXTYYBBHCR-UHFFFAOYSA-N
MW1469.38 g/mol
LogP29.42
Rot. Bonds9

About CID 162148787

CID 162148787 (PubChem CID 162148787) has the molecular formula C104H65BBrO4 and a molecular weight of 1469.38 g/mol.

Molecular Properties

Compound NameCID 162148787
PubChem CID162148787
Molecular FormulaC104H65BBrO4
Molecular Weight1469.38 g/mol
Exact Mass1467.42
IUPAC Name—
SMILESBrc1cccc(-c2ccc3oc4ccc5ccccc5c4c3c2)c1.O[B]Oc1c2ccccc2c(-c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc12.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc(-c4ccc5oc6ccc7ccccc7c6c5c4)c3)c3ccccc23)c1
InChIInChI=1S/C52H32O.C30H20BO2.C22H13BrO/c1-2-13-35-29-38(24-23-33(35)11-1)36-14-9-16-40(30-36)50-43-19-5-7-21-45(43)51(46-22-8-6-20-44(46)50)41-17-10-15-37(31-41)39-26-27-48-47(32-39)52-42-18-4-3-12-34(42)25-28-49(52)53-48;32-31-33-30-27-14-5-3-12-25(27)29(26-13-4-6-15-28(26)30)24-11-7-10-22(19-24)23-17-16-20-8-1-2-9-21(20)18-23;23-17-6-3-5-15(12-17)16-9-10-20-19(13-16)22-18-7-2-1-4-14(18)8-11-21(22)24-20/h1-32H;1-19,32H;1-13H
InChIKeyOHIAXXTYYBBHCR-UHFFFAOYSA-N
XLogP29.42
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001469.38
LogP ≤ 529.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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10-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
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5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427327
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;10-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran;10-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 163827411
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
CID 162013945
CID 162013945
3-[10-(3-triphenylen-2-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 134487705
CID 157315536
CID 157315536
2-(10-naphthalen-2-ylanthracen-9-yl)-8-phenanthren-2-yldibenzofuran
CID 58194354
16-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122415748
CID 160877540
CID 160877540
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190167

Frequently Asked Questions

What is the IUPAC name of CID 162148787?
The IUPAC name of CID 162148787 (CID 162148787) is not available.
What is the SMILES notation for CID 162148787?
The canonical SMILES for CID 162148787 is Brc1cccc(-c2ccc3oc4ccc5ccccc5c4c3c2)c1.O[B]Oc1c2ccccc2c(-c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc12.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc(-c4ccc5oc6ccc7ccccc7c6c5c4)c3)c3ccccc23)c1.
What is the InChIKey of CID 162148787?
The InChIKey is OHIAXXTYYBBHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32O.C30H20BO2.C22H13BrO/c1-2-13-35-29-38(24-23-33(35)11-1)36-14-9-16-40(30-36)50-43-19-5-7-21-45(43)51(46-22-8-6-20-44(46)50)41-17-10-15-37(31-41)39-26-27-48-47(32-39)52-42-18-4-3-12-34(42)25-28-49(52)53-48;32-31-33-30-27-14-5-3-12-25(27)29(26-13-4-6-15-28(26)30)24-11-7-10-22(19-24)23-17-16-20-8-1-2-9-21(20)18-23;23-17-6-3-5-15(12-17)16-9-10-20-19(13-16)22-18-7-2-1-4-14(18)8-11-21(22)24-20/h1-32H;1-19,32H;1-13H.
What are the key properties of CID 162148787?
CID 162148787 has a molecular weight of 1469.38 g/mol, XLogP of 29.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162148787 is sourced from PubChem (CID 162148787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).