CID 169131814

C42H14B14N2 — CID 169131814

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5c([B])c([B])c([B])c([B])c5[B])ccc43)c2[B])c([B])c1[B]
InChIInChI=1S/C42H14B14N2/c43-27-25(28(44)32(48)34(50)31(27)47)26-29(45)33(49)38(54)41(30(26)46)57-21-7-3-1-5-17(21)19-13-15(9-11-23(19)57)16-10-12-24-20(14-16)18-6-2-4-8-22(18)58(24)42-39(55)36(52)35(51)37(53)40(42)56/h1-14H
InChIKeyYLSWTFRFUHCHCU-UHFFFAOYSA-N
MW697.96 g/mol
LogP-5.67
Rot. Bonds4

About CID 169131814

CID 169131814 (PubChem CID 169131814) has the molecular formula C42H14B14N2 and a molecular weight of 697.96 g/mol.

Molecular Properties

Compound NameCID 169131814
PubChem CID169131814
Molecular FormulaC42H14B14N2
Molecular Weight697.96 g/mol
Exact Mass700.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5c([B])c([B])c([B])c([B])c5[B])ccc43)c2[B])c([B])c1[B]
InChIInChI=1S/C42H14B14N2/c43-27-25(28(44)32(48)34(50)31(27)47)26-29(45)33(49)38(54)41(30(26)46)57-21-7-3-1-5-17(21)19-13-15(9-11-23(19)57)16-10-12-24-20(14-16)18-6-2-4-8-22(18)58(24)42-39(55)36(52)35(51)37(53)40(42)56/h1-14H
InChIKeyYLSWTFRFUHCHCU-UHFFFAOYSA-N
XLogP-5.67
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.96
LogP ≤ 5-5.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 176994496
CID 176994496
9-(10-phenylanthracen-9-yl)-3-[9-(10-phenylanthracen-9-yl)carbazol-3-yl]carbazole
CID 168729209
CID 174065948
CID 174065948
CID 174101214
CID 174101214
CID 174097148
CID 174097148
ethane;9-methyl-3-(9-methylcarbazol-3-yl)carbazole
CID 158738351
9-phenyl-3-[9-(10-phenylanthracen-9-yl)carbazol-3-yl]carbazole
CID 168729215
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-[4-[4-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590322
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(4-phenylphenyl)carbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165019259
3,9-diphenyl-6-[3-(9-phenylcarbazol-3-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492191
3,9-diphenyl-6-[3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]carbazole;3,9-diphenyl-6-[4-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 161263241
9-[4-(3,5-diphenylphenyl)phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118231210

Frequently Asked Questions

What is the IUPAC name of CID 169131814?
The IUPAC name of CID 169131814 (CID 169131814) is not available.
What is the SMILES notation for CID 169131814?
The canonical SMILES for CID 169131814 is [B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5c([B])c([B])c([B])c([B])c5[B])ccc43)c2[B])c([B])c1[B].
What is the InChIKey of CID 169131814?
The InChIKey is YLSWTFRFUHCHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H14B14N2/c43-27-25(28(44)32(48)34(50)31(27)47)26-29(45)33(49)38(54)41(30(26)46)57-21-7-3-1-5-17(21)19-13-15(9-11-23(19)57)16-10-12-24-20(14-16)18-6-2-4-8-22(18)58(24)42-39(55)36(52)35(51)37(53)40(42)56/h1-14H.
What are the key properties of CID 169131814?
CID 169131814 has a molecular weight of 697.96 g/mol, XLogP of -5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169131814 is sourced from PubChem (CID 169131814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).