CID 88919268

C47H63BF6N10O7 — CID 88919268

IUPAC—
SMILES[B]NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C47H63BF6N10O7/c1-23(2)37(56-41(67)33-11-8-15-62(33)44(70)38(24(3)4)57-42(68)34-12-9-16-63(34)45(71)39(58-48)25(5)6)43(69)61-14-7-10-32(61)40(66)55-28(18-27-19-30(50)31(51)22-29(27)49)21-35(65)26-13-17-64-36(20-26)59-60-46(64)47(52,53)54/h19,22-26,28,32-34,37-39,58H,7-18,20-21H2,1-6H3,(H,55,66)(H,56,67)(H,57,68)
InChIKeyQHKJUASBSMALSZ-UHFFFAOYSA-N
MW1004.88 g/mol
LogP2.92
Rot. Bonds18

About CID 88919268

CID 88919268 (PubChem CID 88919268) has the molecular formula C47H63BF6N10O7 and a molecular weight of 1004.88 g/mol.

Molecular Properties

Compound NameCID 88919268
PubChem CID88919268
Molecular FormulaC47H63BF6N10O7
Molecular Weight1004.88 g/mol
Exact Mass1004.49
IUPAC Name—
SMILES[B]NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C47H63BF6N10O7/c1-23(2)37(56-41(67)33-11-8-15-62(33)44(70)38(24(3)4)57-42(68)34-12-9-16-63(34)45(71)39(58-48)25(5)6)43(69)61-14-7-10-32(61)40(66)55-28(18-27-19-30(50)31(51)22-29(27)49)21-35(65)26-13-17-64-36(20-26)59-60-46(64)47(52,53)54/h19,22-26,28,32-34,37-39,58H,7-18,20-21H2,1-6H3,(H,55,66)(H,56,67)(H,57,68)
InChIKeyQHKJUASBSMALSZ-UHFFFAOYSA-N
XLogP2.92
TPSA208.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.88
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88919268?
The IUPAC name of CID 88919268 (CID 88919268) is not available.
What is the SMILES notation for CID 88919268?
The canonical SMILES for CID 88919268 is [B]NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)C1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(C)C)C(C)C)C(C)C.
What is the InChIKey of CID 88919268?
The InChIKey is QHKJUASBSMALSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63BF6N10O7/c1-23(2)37(56-41(67)33-11-8-15-62(33)44(70)38(24(3)4)57-42(68)34-12-9-16-63(34)45(71)39(58-48)25(5)6)43(69)61-14-7-10-32(61)40(66)55-28(18-27-19-30(50)31(51)22-29(27)49)21-35(65)26-13-17-64-36(20-26)59-60-46(64)47(52,53)54/h19,22-26,28,32-34,37-39,58H,7-18,20-21H2,1-6H3,(H,55,66)(H,56,67)(H,57,68).
What are the key properties of CID 88919268?
CID 88919268 has a molecular weight of 1004.88 g/mol, XLogP of 2.92, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88919268 is sourced from PubChem (CID 88919268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).