CID 174084470

C49H23B10N5O — CID 174084470

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5c(ccc7nc(-c8ccccc8)oc57)C6(C)C)ccc43)n2)c([B])c1[B]
InChIInChI=1S/C49H23B10N5O/c1-49(2)26-14-12-21(19-25(26)31-27(49)15-16-28-44(31)65-47(60-28)20-8-4-3-5-9-20)22-13-17-30-24(18-22)23-10-6-7-11-29(23)64(30)48-62-45(32-34(50)38(54)42(58)39(55)35(32)51)61-46(63-48)33-36(52)40(56)43(59)41(57)37(33)53/h3-19H,1-2H3
InChIKeyPCAFWTLMGQHHRX-UHFFFAOYSA-N
MW805.88 g/mol
LogP0.02
Rot. Bonds5

About CID 174084470

CID 174084470 (PubChem CID 174084470) has the molecular formula C49H23B10N5O and a molecular weight of 805.88 g/mol.

Molecular Properties

Compound NameCID 174084470
PubChem CID174084470
Molecular FormulaC49H23B10N5O
Molecular Weight805.88 g/mol
Exact Mass807.28
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5c(ccc7nc(-c8ccccc8)oc57)C6(C)C)ccc43)n2)c([B])c1[B]
InChIInChI=1S/C49H23B10N5O/c1-49(2)26-14-12-21(19-25(26)31-27(49)15-16-28-44(31)65-47(60-28)20-8-4-3-5-9-20)22-13-17-30-24(18-22)23-10-6-7-11-29(23)64(30)48-62-45(32-34(50)38(54)42(58)39(55)35(32)51)61-46(63-48)33-36(52)40(56)43(59)41(57)37(33)53/h3-19H,1-2H3
InChIKeyPCAFWTLMGQHHRX-UHFFFAOYSA-N
XLogP0.02
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500805.88
LogP ≤ 50.02
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

8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-6,6-dimethyl-2-phenylindeno[2,1-g][1,3]benzoxazole
CID 168832454
5-[4-carbazol-9-yl-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 176756213
2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole
CID 166583062
2-phenyl-7-[4-(3-phenylcarbazol-9-yl)-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 176756284
CID 174289350
CID 174289350
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-5-phenyl-4-oxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647034
4-[4-carbazol-9-yl-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 176756148
CID 174072563
CID 174072563
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
CID 174072136
CID 174072136
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-10-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223673
6-[4-carbazol-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 170681491

Frequently Asked Questions

What is the IUPAC name of CID 174084470?
The IUPAC name of CID 174084470 (CID 174084470) is not available.
What is the SMILES notation for CID 174084470?
The canonical SMILES for CID 174084470 is [B]c1c([B])c([B])c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5c(ccc7nc(-c8ccccc8)oc57)C6(C)C)ccc43)n2)c([B])c1[B].
What is the InChIKey of CID 174084470?
The InChIKey is PCAFWTLMGQHHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H23B10N5O/c1-49(2)26-14-12-21(19-25(26)31-27(49)15-16-28-44(31)65-47(60-28)20-8-4-3-5-9-20)22-13-17-30-24(18-22)23-10-6-7-11-29(23)64(30)48-62-45(32-34(50)38(54)42(58)39(55)35(32)51)61-46(63-48)33-36(52)40(56)43(59)41(57)37(33)53/h3-19H,1-2H3.
What are the key properties of CID 174084470?
CID 174084470 has a molecular weight of 805.88 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174084470 is sourced from PubChem (CID 174084470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).