CID 160781562

C44H27B50ClN2 — CID 160781562

IUPAC—
SMILESClc1cc(-c2ccccc2-c2cnc3c(ccc4ccccc43)c2)cc(-c2ccccc2-c2cnc3c(ccc4ccccc43)c2)c1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C44H27ClN2.B50/c45-36-24-32(37-11-5-7-13-39(37)34-21-30-19-17-28-9-1-3-15-41(28)43(30)46-26-34)23-33(25-36)38-12-6-8-14-40(38)35-22-31-20-18-29-10-2-4-16-42(29)44(31)47-27-35;1-27(2)40(28(3)4)46(39(25)26)49(45(37(21)22)38(23)24)50(47(41(29(5)6)30(7)8)42(31(9)10)32(11)12)48(43(33(13)14)34(15)16)44(35(17)18)36(19)20/h1-27H;
InChIKeyUOTGRBJPHUZQBH-UHFFFAOYSA-N
MW1159.77 g/mol
LogP-6.63
Rot. Bonds27

About CID 160781562

CID 160781562 (PubChem CID 160781562) has the molecular formula C44H27B50ClN2 and a molecular weight of 1159.77 g/mol.

Molecular Properties

Compound NameCID 160781562
PubChem CID160781562
Molecular FormulaC44H27B50ClN2
Molecular Weight1159.77 g/mol
Exact Mass1168.65
IUPAC Name—
SMILESClc1cc(-c2ccccc2-c2cnc3c(ccc4ccccc43)c2)cc(-c2ccccc2-c2cnc3c(ccc4ccccc43)c2)c1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C44H27ClN2.B50/c45-36-24-32(37-11-5-7-13-39(37)34-21-30-19-17-28-9-1-3-15-41(28)43(30)46-26-34)23-33(25-36)38-12-6-8-14-40(38)35-22-31-20-18-29-10-2-4-16-42(29)44(31)47-27-35;1-27(2)40(28(3)4)46(39(25)26)49(45(37(21)22)38(23)24)50(47(41(29(5)6)30(7)8)42(31(9)10)32(11)12)48(43(33(13)14)34(15)16)44(35(17)18)36(19)20/h1-27H;
InChIKeyUOTGRBJPHUZQBH-UHFFFAOYSA-N
XLogP-6.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms97
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001159.77
LogP ≤ 5-6.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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3-(2-chlorophenyl)phenanthro[9,10-b]pyridine
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3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
CID 170897527
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
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4-(3-chloro-5-naphthalen-1-ylphenyl)dibenzofuran
CID 146440202
2-(3-chloro-5-phenylphenyl)phenanthrene
CID 156891659
3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 152653815
3-(2-pyridin-2-yl-1-benzothiophen-5-yl)benzo[h]quinoline
CID 123584369
3-[2-(3-phenanthren-3-ylphenyl)-6-quinolin-8-yl-4-pyridinyl]-1,10-phenanthroline
CID 171460024

Frequently Asked Questions

What is the IUPAC name of CID 160781562?
The IUPAC name of CID 160781562 (CID 160781562) is not available.
What is the SMILES notation for CID 160781562?
The canonical SMILES for CID 160781562 is Clc1cc(-c2ccccc2-c2cnc3c(ccc4ccccc43)c2)cc(-c2ccccc2-c2cnc3c(ccc4ccccc43)c2)c1.[B]B([B])B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 160781562?
The InChIKey is UOTGRBJPHUZQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27ClN2.B50/c45-36-24-32(37-11-5-7-13-39(37)34-21-30-19-17-28-9-1-3-15-41(28)43(30)46-26-34)23-33(25-36)38-12-6-8-14-40(38)35-22-31-20-18-29-10-2-4-16-42(29)44(31)47-27-35;1-27(2)40(28(3)4)46(39(25)26)49(45(37(21)22)38(23)24)50(47(41(29(5)6)30(7)8)42(31(9)10)32(11)12)48(43(33(13)14)34(15)16)44(35(17)18)36(19)20/h1-27H;.
What are the key properties of CID 160781562?
CID 160781562 has a molecular weight of 1159.77 g/mol, XLogP of -6.63, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160781562 is sourced from PubChem (CID 160781562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).