CID 159784905

C67H44BClN9 — CID 159784905

IUPAC—
SMILESClc1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1.[B].c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5nc6ccccn6c54)nc4ccccc34)cc2)cc1.c1ccc2c(c1)Cc1c-2nc2ccccn12
InChIInChI=1S/C33H21N5.C20H13ClN2.C14H10N2.B/c1-2-10-22(11-3-1)23-17-19-24(20-18-23)30-25-12-4-6-14-27(25)34-33(36-30)38-28-15-7-5-13-26(28)31-32(38)37-21-9-8-16-29(37)35-31;21-20-22-18-9-5-4-8-17(18)19(23-20)16-12-10-15(11-13-16)14-6-2-1-3-7-14;1-2-6-11-10(5-1)9-12-14(11)15-13-7-3-4-8-16(12)13;/h1-21H;1-13H;1-8H,9H2;
InChIKeyYFNIBFHQIFFEOI-UHFFFAOYSA-N
MW1021.42 g/mol
LogP15.85
Rot. Bonds5

About CID 159784905

CID 159784905 (PubChem CID 159784905) has the molecular formula C67H44BClN9 and a molecular weight of 1021.42 g/mol.

Molecular Properties

Compound NameCID 159784905
PubChem CID159784905
Molecular FormulaC67H44BClN9
Molecular Weight1021.42 g/mol
Exact Mass1020.35
IUPAC Name—
SMILESClc1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1.[B].c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5nc6ccccn6c54)nc4ccccc34)cc2)cc1.c1ccc2c(c1)Cc1c-2nc2ccccn12
InChIInChI=1S/C33H21N5.C20H13ClN2.C14H10N2.B/c1-2-10-22(11-3-1)23-17-19-24(20-18-23)30-25-12-4-6-14-27(25)34-33(36-30)38-28-15-7-5-13-26(28)31-32(38)37-21-9-8-16-29(37)35-31;21-20-22-18-9-5-4-8-17(18)19(23-20)16-12-10-15(11-13-16)14-6-2-1-3-7-14;1-2-6-11-10(5-1)9-12-14(11)15-13-7-3-4-8-16(12)13;/h1-21H;1-13H;1-8H,9H2;
InChIKeyYFNIBFHQIFFEOI-UHFFFAOYSA-N
XLogP15.85
TPSA91.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.42
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

16-[2-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene;16-[2-(2-phenylbenzimidazol-1-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene;16-[4-(4-phenylphenyl)quinazolin-2-yl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene;16-[4-(4-phenylquinazolin-2-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene;16-(4-phenylquinazolin-2-yl)-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 158475803
20-phenyl-16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-4,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),5,7,9,12,14(19),15,17-nonaene
CID 160951061
9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 131999012
1-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-9-phenylcarbazole
CID 168835869
11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-12H-indeno[2,1-a]carbazole
CID 158772071
16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 118458426
14-(4-naphthalen-2-ylquinazolin-2-yl)-4,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),5,7,9,12,15,17,19-nonaene
CID 157316476
16-[4-(4-dibenzofuran-4-ylphenyl)quinazolin-2-yl]-20-[3-[4-[4-[2-[20-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]naphthalen-1-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-16-yl]quinazolin-4-yl]phenyl]phenyl]phenyl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 135212454
9-[3-[4-(9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130392878
[4-[4-(2-carbazol-9-ylquinazolin-4-yl)phenyl]phenyl]-triphenylsilane
CID 88869147
9-(4-tetraphenylen-2-ylquinazolin-2-yl)carbazole
CID 177109125
16-(4-phenylquinazolin-2-yl)-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaene
CID 135212378

Frequently Asked Questions

What is the IUPAC name of CID 159784905?
The IUPAC name of CID 159784905 (CID 159784905) is not available.
What is the SMILES notation for CID 159784905?
The canonical SMILES for CID 159784905 is Clc1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1.[B].c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5nc6ccccn6c54)nc4ccccc34)cc2)cc1.c1ccc2c(c1)Cc1c-2nc2ccccn12.
What is the InChIKey of CID 159784905?
The InChIKey is YFNIBFHQIFFEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N5.C20H13ClN2.C14H10N2.B/c1-2-10-22(11-3-1)23-17-19-24(20-18-23)30-25-12-4-6-14-27(25)34-33(36-30)38-28-15-7-5-13-26(28)31-32(38)37-21-9-8-16-29(37)35-31;21-20-22-18-9-5-4-8-17(18)19(23-20)16-12-10-15(11-13-16)14-6-2-1-3-7-14;1-2-6-11-10(5-1)9-12-14(11)15-13-7-3-4-8-16(12)13;/h1-21H;1-13H;1-8H,9H2;.
What are the key properties of CID 159784905?
CID 159784905 has a molecular weight of 1021.42 g/mol, XLogP of 15.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159784905 is sourced from PubChem (CID 159784905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).