CID 158346220

C65H89B99N11O4 — CID 158346220

IUPAC—
SMILESC.C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(C)n4C)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cnc(C)n4C)cc3)C2)nc2ccccc21.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C32H41N5O2.C31H40N6O2.2CH4.B99/c1-23(19-25-12-14-26(15-13-25)30-21-33-24(2)35(30)3)20-31(38)36-16-7-9-27(22-36)32-34-28-10-5-6-11-29(28)37(32)17-8-18-39-4;1-22-33-20-29(35(22)2)24-13-11-23(12-14-24)18-26(32)19-30(38)36-15-6-8-25(21-36)31-34-27-9-4-5-10-28(27)37(31)16-7-17-39-3;;;1-51-76(50)89(77(52(2)3)53(4)5)95(88(74(46)47)75(48)49)98(94(86(70(38)39)71(40)41)87(72(42)43)73(44)45)99(96(90(78(54(6)7)55(8)9)79(56(10)11)57(12)13)91(80(58(14)15)59(16)17)81(60(18)19)61(20)21)97(92(82(62(22)23)63(24)25)83(64(26)27)65(28)29)93(84(66(30)31)67(32)33)85(68(34)35)69(36)37/h5-6,10-15,21,23,27H,7-9,16-20,22H2,1-4H3;4-5,9-14,20,25-26H,6-8,15-19,21,32H2,1-3H3;2*1H4;/t23-,27-;25-,26-;;;/m11.../s1
InChIKeyRSBJKYBEJOBCLI-OFMBPVNWSA-N
MW2158.89 g/mol
LogP-26.22
Rot. Bonds68

About CID 158346220

CID 158346220 (PubChem CID 158346220) has the molecular formula C65H89B99N11O4 and a molecular weight of 2158.89 g/mol.

Molecular Properties

Compound NameCID 158346220
PubChem CID158346220
Molecular FormulaC65H89B99N11O4
Molecular Weight2158.89 g/mol
Exact Mass2177.63
IUPAC Name—
SMILESC.C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(C)n4C)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cnc(C)n4C)cc3)C2)nc2ccccc21.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C32H41N5O2.C31H40N6O2.2CH4.B99/c1-23(19-25-12-14-26(15-13-25)30-21-33-24(2)35(30)3)20-31(38)36-16-7-9-27(22-36)32-34-28-10-5-6-11-29(28)37(32)17-8-18-39-4;1-22-33-20-29(35(22)2)24-13-11-23(12-14-24)18-26(32)19-30(38)36-15-6-8-25(21-36)31-34-27-9-4-5-10-28(27)37(31)16-7-17-39-3;;;1-51-76(50)89(77(52(2)3)53(4)5)95(88(74(46)47)75(48)49)98(94(86(70(38)39)71(40)41)87(72(42)43)73(44)45)99(96(90(78(54(6)7)55(8)9)79(56(10)11)57(12)13)91(80(58(14)15)59(16)17)81(60(18)19)61(20)21)97(92(82(62(22)23)63(24)25)83(64(26)27)65(28)29)93(84(66(30)31)67(32)33)85(68(34)35)69(36)37/h5-6,10-15,21,23,27H,7-9,16-20,22H2,1-4H3;4-5,9-14,20,25-26H,6-8,15-19,21,32H2,1-3H3;2*1H4;/t23-,27-;25-,26-;;;/m11.../s1
InChIKeyRSBJKYBEJOBCLI-OFMBPVNWSA-N
XLogP-26.22
TPSA156.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds68
Heavy Atoms179
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002158.89
LogP ≤ 5-26.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158346220?
The IUPAC name of CID 158346220 (CID 158346220) is not available.
What is the SMILES notation for CID 158346220?
The canonical SMILES for CID 158346220 is C.C.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(C)n4C)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cnc(C)n4C)cc3)C2)nc2ccccc21.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158346220?
The InChIKey is RSBJKYBEJOBCLI-OFMBPVNWSA-N. The full InChI is InChI=1S/C32H41N5O2.C31H40N6O2.2CH4.B99/c1-23(19-25-12-14-26(15-13-25)30-21-33-24(2)35(30)3)20-31(38)36-16-7-9-27(22-36)32-34-28-10-5-6-11-29(28)37(32)17-8-18-39-4;1-22-33-20-29(35(22)2)24-13-11-23(12-14-24)18-26(32)19-30(38)36-15-6-8-25(21-36)31-34-27-9-4-5-10-28(27)37(31)16-7-17-39-3;;;1-51-76(50)89(77(52(2)3)53(4)5)95(88(74(46)47)75(48)49)98(94(86(70(38)39)71(40)41)87(72(42)43)73(44)45)99(96(90(78(54(6)7)55(8)9)79(56(10)11)57(12)13)91(80(58(14)15)59(16)17)81(60(18)19)61(20)21)97(92(82(62(22)23)63(24)25)83(64(26)27)65(28)29)93(84(66(30)31)67(32)33)85(68(34)35)69(36)37/h5-6,10-15,21,23,27H,7-9,16-20,22H2,1-4H3;4-5,9-14,20,25-26H,6-8,15-19,21,32H2,1-3H3;2*1H4;/t23-,27-;25-,26-;;;/m11.../s1.
What are the key properties of CID 158346220?
CID 158346220 has a molecular weight of 2158.89 g/mol, XLogP of -26.22, 68 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158346220 is sourced from PubChem (CID 158346220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).