CID 174072867

C48H22B10N4O — CID 174072867

IUPAC—
SMILES[B]c1c([B])c([B])c2c(oc3c2c([B])c([B])c2c4c([B])c([B])c([B])c([B])c4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)n5)c4)c32)c1[B]
InChIInChI=1S/C48H22B10N4O/c1-48(2)25-14-7-6-13-23(25)24-16-15-21(18-26(24)48)47-60-45(19-9-4-3-5-10-19)59-46(61-47)20-11-8-12-22(17-20)62-41-27(32(50)35(53)37(55)39(41)57)28-31(49)33(51)30-29-34(52)36(54)38(56)40(58)43(29)63-44(30)42(28)62/h3-18H,1-2H3
InChIKeyAYCOCOFVKBRJAJ-UHFFFAOYSA-N
MW778.85 g/mol
LogP0.11
Rot. Bonds4

About CID 174072867

CID 174072867 (PubChem CID 174072867) has the molecular formula C48H22B10N4O and a molecular weight of 778.85 g/mol.

Molecular Properties

Compound NameCID 174072867
PubChem CID174072867
Molecular FormulaC48H22B10N4O
Molecular Weight778.85 g/mol
Exact Mass780.27
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(oc3c2c([B])c([B])c2c4c([B])c([B])c([B])c([B])c4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)n5)c4)c32)c1[B]
InChIInChI=1S/C48H22B10N4O/c1-48(2)25-14-7-6-13-23(25)24-16-15-21(18-26(24)48)47-60-45(19-9-4-3-5-10-19)59-46(61-47)20-11-8-12-22(17-20)62-41-27(32(50)35(53)37(55)39(41)57)28-31(49)33(51)30-29-34(52)36(54)38(56)40(58)43(29)63-44(30)42(28)62/h3-18H,1-2H3
InChIKeyAYCOCOFVKBRJAJ-UHFFFAOYSA-N
XLogP0.11
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.85
LogP ≤ 50.11
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

2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58233424
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[3-[6-(4-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 118651128
11-(9,9-dimethylfluoren-2-yl)-12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385363
3-(9,9-dimethylfluoren-2-yl)-9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 145327687
21-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627308
7,7-dimethyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]indeno[2,1-b]carbazole
CID 139567879
2-[4-[8-(9,9-dimethylfluoren-2-yl)-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
CID 159284999
15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene
CID 142415987
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 158233216

Frequently Asked Questions

What is the IUPAC name of CID 174072867?
The IUPAC name of CID 174072867 (CID 174072867) is not available.
What is the SMILES notation for CID 174072867?
The canonical SMILES for CID 174072867 is [B]c1c([B])c([B])c2c(oc3c2c([B])c([B])c2c4c([B])c([B])c([B])c([B])c4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)n5)c4)c32)c1[B].
What is the InChIKey of CID 174072867?
The InChIKey is AYCOCOFVKBRJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H22B10N4O/c1-48(2)25-14-7-6-13-23(25)24-16-15-21(18-26(24)48)47-60-45(19-9-4-3-5-10-19)59-46(61-47)20-11-8-12-22(17-20)62-41-27(32(50)35(53)37(55)39(41)57)28-31(49)33(51)30-29-34(52)36(54)38(56)40(58)43(29)63-44(30)42(28)62/h3-18H,1-2H3.
What are the key properties of CID 174072867?
CID 174072867 has a molecular weight of 778.85 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072867 is sourced from PubChem (CID 174072867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).