CID 174075097

C46B26 — CID 174075097

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c([B])c([B])c1c([B])c(-c3c([B])c([B])c4c([B])c([B])c5c([B])c([B])c([B])c6c([B])c([B])c3c4c56)c([B])c(-c3c([B])c([B])c4c([B])c([B])c5c([B])c([B])c([B])c6c([B])c([B])c3c4c56)c12
InChIInChI=1S/C46B26/c47-21-6(10-7-1-3-15(31(57)23(7)49)38(64)43(69)40(66)17(3)35(61)33(59)13(1)29(55)25(10)51)5-9-20(42(68)46(72)45(71)27(9)53)37(63)28(54)12(5)22(48)19(21)11-8-2-4-16(32(58)24(8)50)39(65)44(70)41(67)18(4)36(62)34(60)14(2)30(56)26(11)52
InChIKeyJMPGVLIBXANKKA-UHFFFAOYSA-N
MW833.62 g/mol
LogP-18.24
Rot. Bonds2

About CID 174075097

CID 174075097 (PubChem CID 174075097) has the molecular formula C46B26 and a molecular weight of 833.62 g/mol.

Molecular Properties

Compound NameCID 174075097
PubChem CID174075097
Molecular FormulaC46B26
Molecular Weight833.62 g/mol
Exact Mass838.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c([B])c([B])c1c([B])c(-c3c([B])c([B])c4c([B])c([B])c5c([B])c([B])c([B])c6c([B])c([B])c3c4c56)c([B])c(-c3c([B])c([B])c4c([B])c([B])c5c([B])c([B])c([B])c6c([B])c([B])c3c4c56)c12
InChIInChI=1S/C46B26/c47-21-6(10-7-1-3-15(31(57)23(7)49)38(64)43(69)40(66)17(3)35(61)33(59)13(1)29(55)25(10)51)5-9-20(42(68)46(72)45(71)27(9)53)37(63)28(54)12(5)22(48)19(21)11-8-2-4-16(32(58)24(8)50)39(65)44(70)41(67)18(4)36(62)34(60)14(2)30(56)26(11)52
InChIKeyJMPGVLIBXANKKA-UHFFFAOYSA-N
XLogP-18.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500833.62
LogP ≤ 5-18.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174075097?
The IUPAC name of CID 174075097 (CID 174075097) is not available.
What is the SMILES notation for CID 174075097?
The canonical SMILES for CID 174075097 is [B]c1c([B])c([B])c2c(c1[B])c([B])c([B])c1c([B])c(-c3c([B])c([B])c4c([B])c([B])c5c([B])c([B])c([B])c6c([B])c([B])c3c4c56)c([B])c(-c3c([B])c([B])c4c([B])c([B])c5c([B])c([B])c([B])c6c([B])c([B])c3c4c56)c12.
What is the InChIKey of CID 174075097?
The InChIKey is JMPGVLIBXANKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46B26/c47-21-6(10-7-1-3-15(31(57)23(7)49)38(64)43(69)40(66)17(3)35(61)33(59)13(1)29(55)25(10)51)5-9-20(42(68)46(72)45(71)27(9)53)37(63)28(54)12(5)22(48)19(21)11-8-2-4-16(32(58)24(8)50)39(65)44(70)41(67)18(4)36(62)34(60)14(2)30(56)26(11)52.
What are the key properties of CID 174075097?
CID 174075097 has a molecular weight of 833.62 g/mol, XLogP of -18.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174075097 is sourced from PubChem (CID 174075097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).