CID 174135929

C45B29N5 — CID 174135929

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c(-c3nc(-c4c([B])c([B])c([B])c([B])c4-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)nc(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)n3)c2[B])c([B])c1[B]
InChIInChI=1S/C45B29N5/c46-9-1(2-11(48)20(57)27(64)21(58)12(2)49)10(47)19(56)17(54)7(9)43-75-44(77-45(76-43)79-40-5(15(52)24(61)30(67)35(40)72)6-16(53)25(62)31(68)36(73)41(6)79)8-18(55)26(63)32(69)37(74)42(8)78-38-3(13(50)22(59)28(65)33(38)70)4-14(51)23(60)29(66)34(71)39(4)78
InChIKeyFKTSXZSQUCMQJS-UHFFFAOYSA-N
MW924.08 g/mol
LogP-23.91
Rot. Bonds5

About CID 174135929

CID 174135929 (PubChem CID 174135929) has the molecular formula C45B29N5 and a molecular weight of 924.08 g/mol.

Molecular Properties

Compound NameCID 174135929
PubChem CID174135929
Molecular FormulaC45B29N5
Molecular Weight924.08 g/mol
Exact Mass929.29
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c(-c3nc(-c4c([B])c([B])c([B])c([B])c4-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)nc(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)n3)c2[B])c([B])c1[B]
InChIInChI=1S/C45B29N5/c46-9-1(2-11(48)20(57)27(64)21(58)12(2)49)10(47)19(56)17(54)7(9)43-75-44(77-45(76-43)79-40-5(15(52)24(61)30(67)35(40)72)6-16(53)25(62)31(68)36(73)41(6)79)8-18(55)26(63)32(69)37(74)42(8)78-38-3(13(50)22(59)28(65)33(38)70)4-14(51)23(60)29(66)34(71)39(4)78
InChIKeyFKTSXZSQUCMQJS-UHFFFAOYSA-N
XLogP-23.91
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500924.08
LogP ≤ 5-23.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 174135929 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174045421
CID 174045421
CID 174112272
CID 174112272
CID 174148569
CID 174148569
CID 174134250
CID 174134250
CID 174139756
CID 174139756
CID 174072821
CID 174072821
CID 174097443
CID 174097443
CID 171620024
CID 171620024
CID 176917267
CID 176917267
CID 174045536
CID 174045536
CID 174073264
CID 174073264
CID 174073256
CID 174073256

Frequently Asked Questions

What is the IUPAC name of CID 174135929?
The IUPAC name of CID 174135929 (CID 174135929) is not available.
What is the SMILES notation for CID 174135929?
The canonical SMILES for CID 174135929 is [B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c(-c3nc(-c4c([B])c([B])c([B])c([B])c4-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)nc(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)n3)c2[B])c([B])c1[B].
What is the InChIKey of CID 174135929?
The InChIKey is FKTSXZSQUCMQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45B29N5/c46-9-1(2-11(48)20(57)27(64)21(58)12(2)49)10(47)19(56)17(54)7(9)43-75-44(77-45(76-43)79-40-5(15(52)24(61)30(67)35(40)72)6-16(53)25(62)31(68)36(73)41(6)79)8-18(55)26(63)32(69)37(74)42(8)78-38-3(13(50)22(59)28(65)33(38)70)4-14(51)23(60)29(66)34(71)39(4)78.
What are the key properties of CID 174135929?
CID 174135929 has a molecular weight of 924.08 g/mol, XLogP of -23.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174135929 is sourced from PubChem (CID 174135929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).