CID 174071799

C51H25B6N5O — CID 174071799

IUPAC—
SMILES[B]c1cc([B])c2c(c1)c1c([B])c([B])c3c4cc([B])cc([B])c4n(-c4ccc5oc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)c3c1n2-c1ccccc1
InChIInChI=1S/C51H25B6N5O/c52-29-21-35-41-43(56)44(57)42-36-22-30(53)24-38(55)46(36)62(48(42)47(41)61(45(35)37(54)23-29)31-14-8-3-9-15-31)32-17-19-39-34(25-32)33-18-16-28(20-40(33)63-39)51-59-49(26-10-4-1-5-11-26)58-50(60-51)27-12-6-2-7-13-27/h1-25H
InChIKeyMDGCMCLHMSJKMM-UHFFFAOYSA-N
MW788.67 g/mol
LogP5.73
Rot. Bonds5

About CID 174071799

CID 174071799 (PubChem CID 174071799) has the molecular formula C51H25B6N5O and a molecular weight of 788.67 g/mol.

Molecular Properties

Compound NameCID 174071799
PubChem CID174071799
Molecular FormulaC51H25B6N5O
Molecular Weight788.67 g/mol
Exact Mass789.26
IUPAC Name—
SMILES[B]c1cc([B])c2c(c1)c1c([B])c([B])c3c4cc([B])cc([B])c4n(-c4ccc5oc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)c3c1n2-c1ccccc1
InChIInChI=1S/C51H25B6N5O/c52-29-21-35-41-43(56)44(57)42-36-22-30(53)24-38(55)46(36)62(48(42)47(41)61(45(35)37(54)23-29)31-14-8-3-9-15-31)32-17-19-39-34(25-32)33-18-16-28(20-40(33)63-39)51-59-49(26-10-4-1-5-11-26)58-50(60-51)27-12-6-2-7-13-27/h1-25H
InChIKeyMDGCMCLHMSJKMM-UHFFFAOYSA-N
XLogP5.73
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.67
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 174045536
CID 174045536
CID 174101611
CID 174101611
CID 174045483
CID 174045483
CID 174101919
CID 174101919
19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917131
12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole
CID 139497027
12-dibenzofuran-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 139497007
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenylcarbazole
CID 146336156
12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole
CID 146506989
9-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole
CID 166953169
CID 174100717
CID 174100717
12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 170268456

Frequently Asked Questions

What is the IUPAC name of CID 174071799?
The IUPAC name of CID 174071799 (CID 174071799) is not available.
What is the SMILES notation for CID 174071799?
The canonical SMILES for CID 174071799 is [B]c1cc([B])c2c(c1)c1c([B])c([B])c3c4cc([B])cc([B])c4n(-c4ccc5oc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)c3c1n2-c1ccccc1.
What is the InChIKey of CID 174071799?
The InChIKey is MDGCMCLHMSJKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25B6N5O/c52-29-21-35-41-43(56)44(57)42-36-22-30(53)24-38(55)46(36)62(48(42)47(41)61(45(35)37(54)23-29)31-14-8-3-9-15-31)32-17-19-39-34(25-32)33-18-16-28(20-40(33)63-39)51-59-49(26-10-4-1-5-11-26)58-50(60-51)27-12-6-2-7-13-27/h1-25H.
What are the key properties of CID 174071799?
CID 174071799 has a molecular weight of 788.67 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174071799 is sourced from PubChem (CID 174071799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).