CID 174102437

C45H23B5N4O — CID 174102437

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c45)n3)c2)c([B])c1[B]
InChIInChI=1S/C45H23B5N4O/c46-38-36(39(47)41(49)42(50)40(38)48)25-12-8-13-26(22-25)44-51-43(24-10-2-1-3-11-24)52-45(53-44)30-16-9-19-35-37(30)31-23-27(20-21-34(31)55-35)54-32-17-6-4-14-28(32)29-15-5-7-18-33(29)54/h1-23H
InChIKeyXFAGEPGVWZXBEL-UHFFFAOYSA-N
MW689.77 g/mol
LogP5.51
Rot. Bonds5

About CID 174102437

CID 174102437 (PubChem CID 174102437) has the molecular formula C45H23B5N4O and a molecular weight of 689.77 g/mol.

Molecular Properties

Compound NameCID 174102437
PubChem CID174102437
Molecular FormulaC45H23B5N4O
Molecular Weight689.77 g/mol
Exact Mass690.23
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c45)n3)c2)c([B])c1[B]
InChIInChI=1S/C45H23B5N4O/c46-38-36(39(47)41(49)42(50)40(38)48)25-12-8-13-26(22-25)44-51-43(24-10-2-1-3-11-24)52-45(53-44)30-16-9-19-35-37(30)31-23-27(20-21-34(31)55-35)54-32-17-6-4-14-28(32)29-15-5-7-18-33(29)54/h1-23H
InChIKeyXFAGEPGVWZXBEL-UHFFFAOYSA-N
XLogP5.51
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174104051
CID 174104051
9-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
CID 166953309
CID 162733250
CID 162733250
3-carbazol-9-yl-9-[9-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 169060574
3-[4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]phenyl]-9-phenylcarbazole
CID 154602264
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 167377446
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 118699664
3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-(3-phenylphenyl)carbazole
CID 168767935
9-[3-(3,5-diphenylphenyl)phenyl]-3-[9-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[8-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 167377414
3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-9-phenylcarbazole
CID 118507827
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,15-diphenyl-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 146491123
9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole
CID 146664768

Frequently Asked Questions

What is the IUPAC name of CID 174102437?
The IUPAC name of CID 174102437 (CID 174102437) is not available.
What is the SMILES notation for CID 174102437?
The canonical SMILES for CID 174102437 is [B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c45)n3)c2)c([B])c1[B].
What is the InChIKey of CID 174102437?
The InChIKey is XFAGEPGVWZXBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23B5N4O/c46-38-36(39(47)41(49)42(50)40(38)48)25-12-8-13-26(22-25)44-51-43(24-10-2-1-3-11-24)52-45(53-44)30-16-9-19-35-37(30)31-23-27(20-21-34(31)55-35)54-32-17-6-4-14-28(32)29-15-5-7-18-33(29)54/h1-23H.
What are the key properties of CID 174102437?
CID 174102437 has a molecular weight of 689.77 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174102437 is sourced from PubChem (CID 174102437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).