CID 161216648

C112H73BBrO2 — CID 161216648

IUPAC—
SMILESBrc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.O[B]Oc1cc(-c2ccccc2)cc(-c2ccccc2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C56H36.C38H23Br.C18H14BO2/c1-3-17-37(18-4-1)40-33-41(38-19-5-2-6-20-38)35-42(34-40)39-31-32-53-54(36-39)56(49-27-13-9-23-45(49)46-24-10-14-28-50(46)56)52-30-16-15-29-51(52)55(53)47-25-11-7-21-43(47)44-22-8-12-26-48(44)55;39-24-21-22-35-36(23-24)38(31-17-7-3-13-27(31)28-14-4-8-18-32(28)38)34-20-10-9-19-33(34)37(35)29-15-5-1-11-25(29)26-12-2-6-16-30(26)37;20-19-21-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-36H;1-23H;1-13,20H
InChIKeyPTMSRTASUGGZSZ-UHFFFAOYSA-N
MW1541.53 g/mol
LogP27.14
Rot. Bonds7

About CID 161216648

CID 161216648 (PubChem CID 161216648) has the molecular formula C112H73BBrO2 and a molecular weight of 1541.53 g/mol.

Molecular Properties

Compound NameCID 161216648
PubChem CID161216648
Molecular FormulaC112H73BBrO2
Molecular Weight1541.53 g/mol
Exact Mass1539.49
IUPAC Name—
SMILESBrc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.O[B]Oc1cc(-c2ccccc2)cc(-c2ccccc2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C56H36.C38H23Br.C18H14BO2/c1-3-17-37(18-4-1)40-33-41(38-19-5-2-6-20-38)35-42(34-40)39-31-32-53-54(36-39)56(49-27-13-9-23-45(49)46-24-10-14-28-50(46)56)52-30-16-15-29-51(52)55(53)47-25-11-7-21-43(47)44-22-8-12-26-48(44)55;39-24-21-22-35-36(23-24)38(31-17-7-3-13-27(31)28-14-4-8-18-32(28)38)34-20-10-9-19-33(34)37(35)29-15-5-1-11-25(29)26-12-2-6-16-30(26)37;20-19-21-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-36H;1-23H;1-13,20H
InChIKeyPTMSRTASUGGZSZ-UHFFFAOYSA-N
XLogP27.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001541.53
LogP ≤ 527.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 123390746
CID 123390746
2'-(4-bromophenyl)-7'-phenyl-9,9'-spirobi[fluorene]
CID 142716244
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
2-bromo-10,10-diphenylspiro[anthracene-9,9'-fluorene]
CID 142567718
CID 171588957
CID 171588957
3,3'-diphenyl-9,9'-spirobi[fluorene]
CID 58789520
CID 139521138
CID 139521138
2-bromo-2'-phenylspiro[fluorene-9,9'-xanthene]
CID 170180907
CID 139521142
CID 139521142
CID 158278496
CID 158278496
methane;3-phenyl-9,9'-spirobi[fluorene]
CID 145237340
N-(4-bromophenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 126702741

Frequently Asked Questions

What is the IUPAC name of CID 161216648?
The IUPAC name of CID 161216648 (CID 161216648) is not available.
What is the SMILES notation for CID 161216648?
The canonical SMILES for CID 161216648 is Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.O[B]Oc1cc(-c2ccccc2)cc(-c2ccccc2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1.
What is the InChIKey of CID 161216648?
The InChIKey is PTMSRTASUGGZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36.C38H23Br.C18H14BO2/c1-3-17-37(18-4-1)40-33-41(38-19-5-2-6-20-38)35-42(34-40)39-31-32-53-54(36-39)56(49-27-13-9-23-45(49)46-24-10-14-28-50(46)56)52-30-16-15-29-51(52)55(53)47-25-11-7-21-43(47)44-22-8-12-26-48(44)55;39-24-21-22-35-36(23-24)38(31-17-7-3-13-27(31)28-14-4-8-18-32(28)38)34-20-10-9-19-33(34)37(35)29-15-5-1-11-25(29)26-12-2-6-16-30(26)37;20-19-21-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-36H;1-23H;1-13,20H.
What are the key properties of CID 161216648?
CID 161216648 has a molecular weight of 1541.53 g/mol, XLogP of 27.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161216648 is sourced from PubChem (CID 161216648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).