CID 162265424

C186H125BBr2NS — CID 162265424

IUPAC—
SMILESBrc1c2ccccc2c(-c2cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)c2)c2ccccc12.Brc1c2ccccc2c(-c2cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)c2)c2ccccc12.[B]=NS.c1ccc2c(c1)CC1(C2)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C4(Cc6ccccc6C4)c4ccccc4-5)cc(-c4c5ccccc5cc5ccccc45)c3)cc21
InChIInChI=1S/2C62H41Br.C62H42.BHNS/c2*63-60-53-21-7-5-19-51(53)59(52-20-6-8-22-54(52)60)46-30-44(38-25-27-49-47-17-9-11-23-55(47)61(57(49)32-38)34-40-13-1-2-14-41(40)35-61)29-45(31-46)39-26-28-50-48-18-10-12-24-56(48)62(58(50)33-39)36-42-15-3-4-16-43(42)37-62;1-2-16-44-36-61(35-43(44)15-1)56-23-11-9-21-52(56)54-27-25-39(33-58(54)61)47-30-48(32-49(31-47)60-50-19-7-5-13-41(50)29-42-14-6-8-20-51(42)60)40-26-28-55-53-22-10-12-24-57(53)62(59(55)34-40)37-45-17-3-4-18-46(45)38-62;1-2-3/h2*1-33H,34-37H2;1-34H,35-38H2;3H
InChIKeyKCZYAMOMCAOJOW-UHFFFAOYSA-N
MW2576.74 g/mol
LogP47.08
Rot. Bonds9

About CID 162265424

CID 162265424 (PubChem CID 162265424) has the molecular formula C186H125BBr2NS and a molecular weight of 2576.74 g/mol.

Molecular Properties

Compound NameCID 162265424
PubChem CID162265424
Molecular FormulaC186H125BBr2NS
Molecular Weight2576.74 g/mol
Exact Mass2572.80
IUPAC Name—
SMILESBrc1c2ccccc2c(-c2cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)c2)c2ccccc12.Brc1c2ccccc2c(-c2cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)c2)c2ccccc12.[B]=NS.c1ccc2c(c1)CC1(C2)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C4(Cc6ccccc6C4)c4ccccc4-5)cc(-c4c5ccccc5cc5ccccc45)c3)cc21
InChIInChI=1S/2C62H41Br.C62H42.BHNS/c2*63-60-53-21-7-5-19-51(53)59(52-20-6-8-22-54(52)60)46-30-44(38-25-27-49-47-17-9-11-23-55(47)61(57(49)32-38)34-40-13-1-2-14-41(40)35-61)29-45(31-46)39-26-28-50-48-18-10-12-24-56(48)62(58(50)33-39)36-42-15-3-4-16-43(42)37-62;1-2-16-44-36-61(35-43(44)15-1)56-23-11-9-21-52(56)54-27-25-39(33-58(54)61)47-30-48(32-49(31-47)60-50-19-7-5-13-41(50)29-42-14-6-8-20-51(42)60)40-26-28-55-53-22-10-12-24-57(53)62(59(55)34-40)37-45-17-3-4-18-46(45)38-62;1-2-3/h2*1-33H,34-37H2;1-34H,35-38H2;3H
InChIKeyKCZYAMOMCAOJOW-UHFFFAOYSA-N
XLogP47.08
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms191
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002576.74
LogP ≤ 547.08
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2'-[5-(5-spiro[1,3-dihydroindene-2,9'-fluorene]-2'-ylnaphthalen-1-yl)naphthalen-1-yl]spiro[1,3-dihydroindene-2,9'-fluorene]
CID 58814378
9-bromoanthracene;9-bromo-10-(4-methylphenyl)anthracene;9-[4-[9,9-dimethyl-7-[10-(4-methylphenyl)anthracen-9-yl]fluoren-2-yl]phenyl]-10-(4-methylphenyl)anthracene;9-(4-methylphenyl)anthracene
CID 160689526
2'-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-2-ylanthracen-9-yl]spiro[1,3-dihydroindene-2,9'-fluorene]
CID 59196344
2'-(5-spiro[1,3-dihydroindene-2,9'-fluorene]-2'-ylbenzo[c]phenanthren-8-yl)spiro[1,3-dihydroindene-2,9'-fluorene]
CID 59282121
9-[4-(4-anthracen-9-ylphenyl)phenyl]-10-bromoanthracene
CID 58321112
2'-(3-methyl-5-spiro[1,3-dihydrocyclopenta[b]naphthalene-2,9'-fluorene]-2'-ylphenyl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,9'-fluorene]
CID 58793008
9-[6-carbazol-9-yl-9,10-di(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)anthracen-2-yl]carbazole
CID 59219584
9-[7-(7-anthracen-9-yl-9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]anthracene
CID 58905940
9-(4-anthracen-9-ylnaphthalen-1-yl)-10-bromoanthracene
CID 58321158
5-phenylspiro[1,3-dihydroindene-2,9'-fluorene]
CID 58793089
trimethyl-[2-(10-phenylanthracen-2-yl)-9-trimethylsilylfluoren-9-yl]silane
CID 163775866
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

Frequently Asked Questions

What is the IUPAC name of CID 162265424?
The IUPAC name of CID 162265424 (CID 162265424) is not available.
What is the SMILES notation for CID 162265424?
The canonical SMILES for CID 162265424 is Brc1c2ccccc2c(-c2cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)c2)c2ccccc12.Brc1c2ccccc2c(-c2cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)cc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3ccccc3-4)c2)c2ccccc12.[B]=NS.c1ccc2c(c1)CC1(C2)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C4(Cc6ccccc6C4)c4ccccc4-5)cc(-c4c5ccccc5cc5ccccc45)c3)cc21.
What is the InChIKey of CID 162265424?
The InChIKey is KCZYAMOMCAOJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C62H41Br.C62H42.BHNS/c2*63-60-53-21-7-5-19-51(53)59(52-20-6-8-22-54(52)60)46-30-44(38-25-27-49-47-17-9-11-23-55(47)61(57(49)32-38)34-40-13-1-2-14-41(40)35-61)29-45(31-46)39-26-28-50-48-18-10-12-24-56(48)62(58(50)33-39)36-42-15-3-4-16-43(42)37-62;1-2-16-44-36-61(35-43(44)15-1)56-23-11-9-21-52(56)54-27-25-39(33-58(54)61)47-30-48(32-49(31-47)60-50-19-7-5-13-41(50)29-42-14-6-8-20-51(42)60)40-26-28-55-53-22-10-12-24-57(53)62(59(55)34-40)37-45-17-3-4-18-46(45)38-62;1-2-3/h2*1-33H,34-37H2;1-34H,35-38H2;3H.
What are the key properties of CID 162265424?
CID 162265424 has a molecular weight of 2576.74 g/mol, XLogP of 47.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162265424 is sourced from PubChem (CID 162265424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).