CID 159758534

C83H61BBr2N7O2 — CID 159758534

IUPAC—
SMILESC.Cc1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(C)nc3c2n1.Cc1cc(Br)c2ccc3c(Br)cc(C)nc3c2n1.O[B]Oc1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C50H34N4.C18H13BNO2.C14H10Br2N2.CH4/c1-31-29-43(33-19-23-35(24-20-33)53-45-15-7-3-11-37(45)38-12-4-8-16-46(38)53)41-27-28-42-44(30-32(2)52-50(42)49(41)51-31)34-21-25-36(26-22-34)54-47-17-9-5-13-39(47)40-14-6-10-18-48(40)54;21-19-22-14-11-9-13(10-12-14)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-7-5-11(15)9-3-4-10-12(16)6-8(2)18-14(10)13(9)17-7;/h3-30H,1-2H3;1-12,21H;3-6H,1-2H3;1H4
InChIKeyDCFKGXGAKXSZLH-UHFFFAOYSA-N
MW1359.07 g/mol
LogP22.18
Rot. Bonds7

About CID 159758534

CID 159758534 (PubChem CID 159758534) has the molecular formula C83H61BBr2N7O2 and a molecular weight of 1359.07 g/mol.

Molecular Properties

Compound NameCID 159758534
PubChem CID159758534
Molecular FormulaC83H61BBr2N7O2
Molecular Weight1359.07 g/mol
Exact Mass1356.33
IUPAC Name—
SMILESC.Cc1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(C)nc3c2n1.Cc1cc(Br)c2ccc3c(Br)cc(C)nc3c2n1.O[B]Oc1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C50H34N4.C18H13BNO2.C14H10Br2N2.CH4/c1-31-29-43(33-19-23-35(24-20-33)53-45-15-7-3-11-37(45)38-12-4-8-16-46(38)53)41-27-28-42-44(30-32(2)52-50(42)49(41)51-31)34-21-25-36(26-22-34)54-47-17-9-5-13-39(47)40-14-6-10-18-48(40)54;21-19-22-14-11-9-13(10-12-14)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-7-5-11(15)9-3-4-10-12(16)6-8(2)18-14(10)13(9)17-7;/h3-30H,1-2H3;1-12,21H;3-6H,1-2H3;1H4
InChIKeyDCFKGXGAKXSZLH-UHFFFAOYSA-N
XLogP22.18
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001359.07
LogP ≤ 522.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 59629155
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1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane
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2-[9-(4-methylphenyl)carbazol-2-yl]phenol
CID 118682159
9-[4-[2-[4-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041264

Frequently Asked Questions

What is the IUPAC name of CID 159758534?
The IUPAC name of CID 159758534 (CID 159758534) is not available.
What is the SMILES notation for CID 159758534?
The canonical SMILES for CID 159758534 is C.Cc1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(C)nc3c2n1.Cc1cc(Br)c2ccc3c(Br)cc(C)nc3c2n1.O[B]Oc1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of CID 159758534?
The InChIKey is DCFKGXGAKXSZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4.C18H13BNO2.C14H10Br2N2.CH4/c1-31-29-43(33-19-23-35(24-20-33)53-45-15-7-3-11-37(45)38-12-4-8-16-46(38)53)41-27-28-42-44(30-32(2)52-50(42)49(41)51-31)34-21-25-36(26-22-34)54-47-17-9-5-13-39(47)40-14-6-10-18-48(40)54;21-19-22-14-11-9-13(10-12-14)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-7-5-11(15)9-3-4-10-12(16)6-8(2)18-14(10)13(9)17-7;/h3-30H,1-2H3;1-12,21H;3-6H,1-2H3;1H4.
What are the key properties of CID 159758534?
CID 159758534 has a molecular weight of 1359.07 g/mol, XLogP of 22.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159758534 is sourced from PubChem (CID 159758534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).