CID 157424284

C188H226B107Cl6N24O12 — CID 157424284

IUPAC—
SMILESC.C.Cc1cn(CCCC2=Cc3cc(Cl)ccc3C(C3CCN(C(=O)OC(C)(C)C)CC3)=C3[N-]C=CC=C23)cn1.Cc1cn(CCCC2=Cc3cc(Cl)ccc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ncccc32)cn1.Cc1cn(CCCc2cc3cc(Cl)ccc3[c+](C3CCN(C(=O)OC(C)(C)C)CC3)c3ncccc23)cn1.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)=C2[N-]C=CC=C12.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.Cc1cncn1CCCc1cc2cc(Cl)ccc2[c+](C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc12.[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])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C31H37ClN4O2.2C31H36ClN4O2.C31H37ClN4O2.2C31H36ClN4O2.2CH4.B54.B53/c3*1-21-19-33-20-36(21)14-6-7-23-17-24-18-25(32)9-10-26(24)28(29-27(23)8-5-13-34-29)22-11-15-35(16-12-22)30(37)38-31(2,3)4;3*1-21-19-35(20-34-21)14-6-7-23-17-24-18-25(32)9-10-26(24)28(29-27(23)8-5-13-33-29)22-11-15-36(16-12-22)30(37)38-31(2,3)4;;;1-29(2)43(30(3)4)50(44(31(5)6)32(7)8)53(49(41(25)26)42(27)28)54(51(45(33(9)10)34(11)12)46(35(13)14)36(15)16)52(47(37(17)18)38(19)20)48(39(21)22)40(23)24;1-28-42(29(2)3)49(43(30(4)5)31(6)7)52(48(40(24)25)41(26)27)53(50(44(32(8)9)33(10)11)45(34(12)13)35(14)15)51(46(36(16)17)37(18)19)47(38(20)21)39(22)23/h5,8-10,13,17-20,22,28H,6-7,11-12,14-16H2,1-4H3;2*5,8-10,13,17-20,22H,6-7,11-12,14-16H2,1-4H3;5,8-10,13,17-20,22,28H,6-7,11-12,14-16H2,1-4H3;2*5,8-10,13,17-20,22H,6-7,11-12,14-16H2,1-4H3;2*1H4;;/q;-1;+1;;-1;+1;;;;
InChIKeyKPENCFVQXDWQFN-UHFFFAOYSA-N
MW4383.63 g/mol
LogP6.20
Rot. Bonds80

About CID 157424284

CID 157424284 (PubChem CID 157424284) has the molecular formula C188H226B107Cl6N24O12 and a molecular weight of 4383.63 g/mol.

Molecular Properties

Compound NameCID 157424284
PubChem CID157424284
Molecular FormulaC188H226B107Cl6N24O12
Molecular Weight4383.63 g/mol
Exact Mass4399.59
IUPAC Name—
SMILESC.C.Cc1cn(CCCC2=Cc3cc(Cl)ccc3C(C3CCN(C(=O)OC(C)(C)C)CC3)=C3[N-]C=CC=C23)cn1.Cc1cn(CCCC2=Cc3cc(Cl)ccc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ncccc32)cn1.Cc1cn(CCCc2cc3cc(Cl)ccc3[c+](C3CCN(C(=O)OC(C)(C)C)CC3)c3ncccc23)cn1.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)=C2[N-]C=CC=C12.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.Cc1cncn1CCCc1cc2cc(Cl)ccc2[c+](C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc12.[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])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C31H37ClN4O2.2C31H36ClN4O2.C31H37ClN4O2.2C31H36ClN4O2.2CH4.B54.B53/c3*1-21-19-33-20-36(21)14-6-7-23-17-24-18-25(32)9-10-26(24)28(29-27(23)8-5-13-34-29)22-11-15-35(16-12-22)30(37)38-31(2,3)4;3*1-21-19-35(20-34-21)14-6-7-23-17-24-18-25(32)9-10-26(24)28(29-27(23)8-5-13-33-29)22-11-15-36(16-12-22)30(37)38-31(2,3)4;;;1-29(2)43(30(3)4)50(44(31(5)6)32(7)8)53(49(41(25)26)42(27)28)54(51(45(33(9)10)34(11)12)46(35(13)14)36(15)16)52(47(37(17)18)38(19)20)48(39(21)22)40(23)24;1-28-42(29(2)3)49(43(30(4)5)31(6)7)52(48(40(24)25)41(26)27)53(50(44(32(8)9)33(10)11)45(34(12)13)35(14)15)51(46(36(16)17)37(18)19)47(38(20)21)39(22)23/h5,8-10,13,17-20,22,28H,6-7,11-12,14-16H2,1-4H3;2*5,8-10,13,17-20,22H,6-7,11-12,14-16H2,1-4H3;5,8-10,13,17-20,22,28H,6-7,11-12,14-16H2,1-4H3;2*5,8-10,13,17-20,22H,6-7,11-12,14-16H2,1-4H3;2*1H4;;/q;-1;+1;;-1;+1;;;;
InChIKeyKPENCFVQXDWQFN-UHFFFAOYSA-N
XLogP6.20
TPSA363.92 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds80
Heavy Atoms337
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004383.63
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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Frequently Asked Questions

What is the IUPAC name of CID 157424284?
The IUPAC name of CID 157424284 (CID 157424284) is not available.
What is the SMILES notation for CID 157424284?
The canonical SMILES for CID 157424284 is C.C.Cc1cn(CCCC2=Cc3cc(Cl)ccc3C(C3CCN(C(=O)OC(C)(C)C)CC3)=C3[N-]C=CC=C23)cn1.Cc1cn(CCCC2=Cc3cc(Cl)ccc3C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ncccc32)cn1.Cc1cn(CCCc2cc3cc(Cl)ccc3[c+](C3CCN(C(=O)OC(C)(C)C)CC3)c3ncccc23)cn1.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)=C2[N-]C=CC=C12.Cc1cncn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.Cc1cncn1CCCc1cc2cc(Cl)ccc2[c+](C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc12.[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])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 157424284?
The InChIKey is KPENCFVQXDWQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O2.2C31H36ClN4O2.C31H37ClN4O2.2C31H36ClN4O2.2CH4.B54.B53/c3*1-21-19-33-20-36(21)14-6-7-23-17-24-18-25(32)9-10-26(24)28(29-27(23)8-5-13-34-29)22-11-15-35(16-12-22)30(37)38-31(2,3)4;3*1-21-19-35(20-34-21)14-6-7-23-17-24-18-25(32)9-10-26(24)28(29-27(23)8-5-13-33-29)22-11-15-36(16-12-22)30(37)38-31(2,3)4;;;1-29(2)43(30(3)4)50(44(31(5)6)32(7)8)53(49(41(25)26)42(27)28)54(51(45(33(9)10)34(11)12)46(35(13)14)36(15)16)52(47(37(17)18)38(19)20)48(39(21)22)40(23)24;1-28-42(29(2)3)49(43(30(4)5)31(6)7)52(48(40(24)25)41(26)27)53(50(44(32(8)9)33(10)11)45(34(12)13)35(14)15)51(46(36(16)17)37(18)19)47(38(20)21)39(22)23/h5,8-10,13,17-20,22,28H,6-7,11-12,14-16H2,1-4H3;2*5,8-10,13,17-20,22H,6-7,11-12,14-16H2,1-4H3;5,8-10,13,17-20,22,28H,6-7,11-12,14-16H2,1-4H3;2*5,8-10,13,17-20,22H,6-7,11-12,14-16H2,1-4H3;2*1H4;;/q;-1;+1;;-1;+1;;;;.
What are the key properties of CID 157424284?
CID 157424284 has a molecular weight of 4383.63 g/mol, XLogP of 6.20, 80 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157424284 is sourced from PubChem (CID 157424284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).