CID 174112272

C48B30N4 — CID 174112272

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c3nc(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c(-n6c7c([B])c([B])c([B])c([B])c7c7c([B])c([B])c([B])c([B])c76)c([B])c([B])c54)nc(-c4c([B])c([B])c5c([B])c([B])c([B])c([B])c5c4[B])c3c2[B])c([B])c1[B]
InChIInChI=1S/C48B30N4/c49-11-1-3(15(53)25(63)24(62)14(1)52)13(51)22(60)9(11)41-10-12(50)2(4-16(54)26(64)31(69)27(65)17(4)55)18(56)35(73)42(10)80-48(79-41)82-45-7(21(59)30(68)34(72)38(45)76)8-23(61)47(40(78)39(77)46(8)82)81-43-5(19(57)28(66)32(70)36(43)74)6-20(58)29(67)33(71)37(75)44(6)81
InChIKeyILEIDCRHJYIDGS-UHFFFAOYSA-N
MW956.92 g/mol
LogP-23.87
Rot. Bonds4

About CID 174112272

CID 174112272 (PubChem CID 174112272) has the molecular formula C48B30N4 and a molecular weight of 956.92 g/mol.

Molecular Properties

Compound NameCID 174112272
PubChem CID174112272
Molecular FormulaC48B30N4
Molecular Weight956.92 g/mol
Exact Mass962.29
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c3nc(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c(-n6c7c([B])c([B])c([B])c([B])c7c7c([B])c([B])c([B])c([B])c76)c([B])c([B])c54)nc(-c4c([B])c([B])c5c([B])c([B])c([B])c([B])c5c4[B])c3c2[B])c([B])c1[B]
InChIInChI=1S/C48B30N4/c49-11-1-3(15(53)25(63)24(62)14(1)52)13(51)22(60)9(11)41-10-12(50)2(4-16(54)26(64)31(69)27(65)17(4)55)18(56)35(73)42(10)80-48(79-41)82-45-7(21(59)30(68)34(72)38(45)76)8-23(61)47(40(78)39(77)46(8)82)81-43-5(19(57)28(66)32(70)36(43)74)6-20(58)29(67)33(71)37(75)44(6)81
InChIKeyILEIDCRHJYIDGS-UHFFFAOYSA-N
XLogP-23.87
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500956.92
LogP ≤ 5-23.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174112272?
The IUPAC name of CID 174112272 (CID 174112272) is not available.
What is the SMILES notation for CID 174112272?
The canonical SMILES for CID 174112272 is [B]c1c([B])c([B])c(-c2c([B])c([B])c3nc(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c(-n6c7c([B])c([B])c([B])c([B])c7c7c([B])c([B])c([B])c([B])c76)c([B])c([B])c54)nc(-c4c([B])c([B])c5c([B])c([B])c([B])c([B])c5c4[B])c3c2[B])c([B])c1[B].
What is the InChIKey of CID 174112272?
The InChIKey is ILEIDCRHJYIDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48B30N4/c49-11-1-3(15(53)25(63)24(62)14(1)52)13(51)22(60)9(11)41-10-12(50)2(4-16(54)26(64)31(69)27(65)17(4)55)18(56)35(73)42(10)80-48(79-41)82-45-7(21(59)30(68)34(72)38(45)76)8-23(61)47(40(78)39(77)46(8)82)81-43-5(19(57)28(66)32(70)36(43)74)6-20(58)29(67)33(71)37(75)44(6)81.
What are the key properties of CID 174112272?
CID 174112272 has a molecular weight of 956.92 g/mol, XLogP of -23.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174112272 is sourced from PubChem (CID 174112272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).