CID 157310825

C218H164B97Cl4N30O22 — CID 157310825

IUPAC—
SMILESC.C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)N1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCN2c3ncc(CO)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCNC(C(=O)O)C1.CN1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCNCC12.[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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/C97H4.C26H33ClN6O3.C22H27ClN6O.C21H25ClN6O.C17H22N4O5.C16H22N4O4.C10H18N2O4.C7H5ClN2O4.2CH4.B97/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26(2,3)36-25(35)32-12-13-33-22(17-32)24(34)29-21-14-18(15-28-23(21)33)16-30-8-10-31(11-9-30)20-6-4-19(27)5-7-20;1-26-6-11-29-20(15-26)22(30)25-19-12-16(13-24-21(19)29)14-27-7-9-28(10-8-27)18-4-2-17(23)3-5-18;22-16-1-3-17(4-2-16)27-9-7-26(8-10-27)14-15-11-18-20(24-12-15)28-6-5-23-13-19(28)21(29)25-18;1-17(2,3)26-16(24)20-5-6-21-12(9-20)14(22)19-11-7-10(15(23)25-4)8-18-13(11)21;1-16(2,3)24-15(23)19-4-5-20-12(8-19)14(22)18-11-6-10(9-21)7-17-13(11)20;1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;;;1-50-75(51(2)3)87(74(48)49)93(86(72(44)45)73(46)47)96(92(84(68(36)37)69(38)39)85(70(40)41)71(42)43)97(94(88(76(52(4)5)53(6)7)77(54(8)9)55(10)11)89(78(56(12)13)57(14)15)79(58(16)17)59(18)19)95(90(80(60(20)21)61(22)23)81(62(24)25)63(26)27)91(82(64(28)29)65(30)31)83(66(32)33)67(34)35/h1-2H2;4-7,14-15,22H,8-13,16-17H2,1-3H3,(H,29,34);2-5,12-13,20H,6-11,14-15H2,1H3,(H,25,30);1-4,11-12,19,23H,5-10,13-14H2,(H,25,29);7-8,12H,5-6,9H2,1-4H3,(H,19,22);6-7,12,21H,4-5,8-9H2,1-3H3,(H,18,22);7,11H,4-6H2,1-3H3,(H,13,14);2-3H,1H3;2*1H4;
InChIKeyAOMDWVSLANBNRO-UHFFFAOYSA-N
MW4746.47 g/mol
LogP-8.87
Rot. Bonds61

About CID 157310825

CID 157310825 (PubChem CID 157310825) has the molecular formula C218H164B97Cl4N30O22 and a molecular weight of 4746.47 g/mol.

Molecular Properties

Compound NameCID 157310825
PubChem CID157310825
Molecular FormulaC218H164B97Cl4N30O22
Molecular Weight4746.47 g/mol
Exact Mass4761.04
IUPAC Name—
SMILESC.C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)N1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCN2c3ncc(CO)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCNC(C(=O)O)C1.CN1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCNCC12.[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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/C97H4.C26H33ClN6O3.C22H27ClN6O.C21H25ClN6O.C17H22N4O5.C16H22N4O4.C10H18N2O4.C7H5ClN2O4.2CH4.B97/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26(2,3)36-25(35)32-12-13-33-22(17-32)24(34)29-21-14-18(15-28-23(21)33)16-30-8-10-31(11-9-30)20-6-4-19(27)5-7-20;1-26-6-11-29-20(15-26)22(30)25-19-12-16(13-24-21(19)29)14-27-7-9-28(10-8-27)18-4-2-17(23)3-5-18;22-16-1-3-17(4-2-16)27-9-7-26(8-10-27)14-15-11-18-20(24-12-15)28-6-5-23-13-19(28)21(29)25-18;1-17(2,3)26-16(24)20-5-6-21-12(9-20)14(22)19-11-7-10(15(23)25-4)8-18-13(11)21;1-16(2,3)24-15(23)19-4-5-20-12(8-19)14(22)18-11-6-10(9-21)7-17-13(11)20;1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;;;1-50-75(51(2)3)87(74(48)49)93(86(72(44)45)73(46)47)96(92(84(68(36)37)69(38)39)85(70(40)41)71(42)43)97(94(88(76(52(4)5)53(6)7)77(54(8)9)55(10)11)89(78(56(12)13)57(14)15)79(58(16)17)59(18)19)95(90(80(60(20)21)61(22)23)81(62(24)25)63(26)27)91(82(64(28)29)65(30)31)83(66(32)33)67(34)35/h1-2H2;4-7,14-15,22H,8-13,16-17H2,1-3H3,(H,29,34);2-5,12-13,20H,6-11,14-15H2,1H3,(H,25,30);1-4,11-12,19,23H,5-10,13-14H2,(H,25,29);7-8,12H,5-6,9H2,1-4H3,(H,19,22);6-7,12,21H,4-5,8-9H2,1-3H3,(H,18,22);7,11H,4-6H2,1-3H3,(H,13,14);2-3H,1H3;2*1H4;
InChIKeyAOMDWVSLANBNRO-UHFFFAOYSA-N
XLogP-8.87
TPSA557.21 Ų
H-Bond Donors9
H-Bond Acceptors41
Rotatable Bonds61
Heavy Atoms371
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004746.47
LogP ≤ 5-8.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1041

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Frequently Asked Questions

What is the IUPAC name of CID 157310825?
The IUPAC name of CID 157310825 (CID 157310825) is not available.
What is the SMILES notation for CID 157310825?
The canonical SMILES for CID 157310825 is C.C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)N1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCN2c3ncc(CO)cc3NC(=O)C2C1.CC(C)(C)OC(=O)N1CCNC(C(=O)O)C1.CN1CCN2c3ncc(CN4CCN(c5ccc(Cl)cc5)CC4)cc3NC(=O)C2C1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)C1CN(C(=O)OC(C)(C)C)CCN21.O=C1Nc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)cnc2N2CCNCC12.[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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 157310825?
The InChIKey is AOMDWVSLANBNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H4.C26H33ClN6O3.C22H27ClN6O.C21H25ClN6O.C17H22N4O5.C16H22N4O4.C10H18N2O4.C7H5ClN2O4.2CH4.B97/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26(2,3)36-25(35)32-12-13-33-22(17-32)24(34)29-21-14-18(15-28-23(21)33)16-30-8-10-31(11-9-30)20-6-4-19(27)5-7-20;1-26-6-11-29-20(15-26)22(30)25-19-12-16(13-24-21(19)29)14-27-7-9-28(10-8-27)18-4-2-17(23)3-5-18;22-16-1-3-17(4-2-16)27-9-7-26(8-10-27)14-15-11-18-20(24-12-15)28-6-5-23-13-19(28)21(29)25-18;1-17(2,3)26-16(24)20-5-6-21-12(9-20)14(22)19-11-7-10(15(23)25-4)8-18-13(11)21;1-16(2,3)24-15(23)19-4-5-20-12(8-19)14(22)18-11-6-10(9-21)7-17-13(11)20;1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;;;1-50-75(51(2)3)87(74(48)49)93(86(72(44)45)73(46)47)96(92(84(68(36)37)69(38)39)85(70(40)41)71(42)43)97(94(88(76(52(4)5)53(6)7)77(54(8)9)55(10)11)89(78(56(12)13)57(14)15)79(58(16)17)59(18)19)95(90(80(60(20)21)61(22)23)81(62(24)25)63(26)27)91(82(64(28)29)65(30)31)83(66(32)33)67(34)35/h1-2H2;4-7,14-15,22H,8-13,16-17H2,1-3H3,(H,29,34);2-5,12-13,20H,6-11,14-15H2,1H3,(H,25,30);1-4,11-12,19,23H,5-10,13-14H2,(H,25,29);7-8,12H,5-6,9H2,1-4H3,(H,19,22);6-7,12,21H,4-5,8-9H2,1-3H3,(H,18,22);7,11H,4-6H2,1-3H3,(H,13,14);2-3H,1H3;2*1H4;.
What are the key properties of CID 157310825?
CID 157310825 has a molecular weight of 4746.47 g/mol, XLogP of -8.87, 61 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157310825 is sourced from PubChem (CID 157310825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).