CID 164966273

C80H54BBrN7O2 — CID 164966273

IUPAC—
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.C.[B].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)n2)cc1.c1ccc2c(c1)Cc1c-2ccc2c1oc1ccccc12
InChIInChI=1S/C39H24N4O.C21H14BrN3.C19H12O.CH4.B/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;1-2-6-13-12(5-1)11-17-14(13)9-10-16-15-7-3-4-8-18(15)20-19(16)17;;/h1-24H;1-14H;1-10H,11H2;1H4;
InChIKeyYDAPJJFIWGYURU-UHFFFAOYSA-N
MW1236.08 g/mol
LogP20.92
Rot. Bonds7

About CID 164966273

CID 164966273 (PubChem CID 164966273) has the molecular formula C80H54BBrN7O2 and a molecular weight of 1236.08 g/mol.

Molecular Properties

Compound NameCID 164966273
PubChem CID164966273
Molecular FormulaC80H54BBrN7O2
Molecular Weight1236.08 g/mol
Exact Mass1234.36
IUPAC Name—
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.C.[B].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)n2)cc1.c1ccc2c(c1)Cc1c-2ccc2c1oc1ccccc12
InChIInChI=1S/C39H24N4O.C21H14BrN3.C19H12O.CH4.B/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;1-2-6-13-12(5-1)11-17-14(13)9-10-16-15-7-3-4-8-18(15)20-19(16)17;;/h1-24H;1-14H;1-10H,11H2;1H4;
InChIKeyYDAPJJFIWGYURU-UHFFFAOYSA-N
XLogP20.92
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.08
LogP ≤ 520.92
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

12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-18-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 140957382
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-1-(9-phenylcarbazol-1-yl)-[1]benzofuro[2,3-a]carbazole
CID 171591603
12-(4-bromophenyl)-[1]benzofuro[2,3-a]carbazole
CID 129291278
12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 129254550
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163579261
3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 162115023
5-[4-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 146407362
4-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzonitrile
CID 126627638
15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 140957626
7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(11-phenyl-12H-indeno[2,1-a]carbazol-4-yl)phenyl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 168783890
12-(4-phenylphenyl)-18-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701637

Frequently Asked Questions

What is the IUPAC name of CID 164966273?
The IUPAC name of CID 164966273 (CID 164966273) is not available.
What is the SMILES notation for CID 164966273?
The canonical SMILES for CID 164966273 is Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.C.[B].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)cc3)n2)cc1.c1ccc2c(c1)Cc1c-2ccc2c1oc1ccccc12.
What is the InChIKey of CID 164966273?
The InChIKey is YDAPJJFIWGYURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4O.C21H14BrN3.C19H12O.CH4.B/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;1-2-6-13-12(5-1)11-17-14(13)9-10-16-15-7-3-4-8-18(15)20-19(16)17;;/h1-24H;1-14H;1-10H,11H2;1H4;.
What are the key properties of CID 164966273?
CID 164966273 has a molecular weight of 1236.08 g/mol, XLogP of 20.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164966273 is sourced from PubChem (CID 164966273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).