CID 157077150

C162H88B83N18O18S5 — CID 157077150

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.CCOC(=O)c1csc(N)n1.CCOC(=O)c1csc(NC(=O)c2cccc(OC)c2)n1.COc1cccc(C(=O)Nc2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)c1.COc1cccc(C(=O)Nc2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c1.COc1cccc(C(=O)Nc2nc(C(=O)O)cs2)c1.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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/C83H4.C26H30N6O5S.C21H22N6O3S.C14H14N2O4S.C12H10N2O4S.C6H8N2O2S.B83/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26(2,3)37-25(35)32-12-10-31(11-13-32)21-8-9-27-15-19(21)28-23(34)20-16-38-24(29-20)30-22(33)17-6-5-7-18(14-17)36-4;1-30-15-4-2-3-14(11-15)19(28)26-21-25-17(13-31-21)20(29)24-16-12-23-6-5-18(16)27-9-7-22-8-10-27;1-3-20-13(18)11-8-21-14(15-11)16-12(17)9-5-4-6-10(7-9)19-2;1-18-8-4-2-3-7(5-8)10(15)14-12-13-9(6-19-12)11(16)17;1-2-10-5(9)4-3-11-6(7)8-4;1-43-64(42)75(65(44(2)3)45(4)5)80(74(62(38)39)63(40)41)83(81(76(66(46(6)7)47(8)9)67(48(10)11)49(12)13)77(68(50(14)15)51(16)17)69(52(18)19)53(20)21)82(78(70(54(22)23)55(24)25)71(56(26)27)57(28)29)79(72(58(30)31)59(32)33)73(60(34)35)61(36)37/h1-2H2;5-9,14-16H,10-13H2,1-4H3,(H,28,34)(H,29,30,33);2-6,11-13,22H,7-10H2,1H3,(H,24,29)(H,25,26,28);4-8H,3H2,1-2H3,(H,15,16,17);2-6H,1H3,(H,16,17)(H,13,14,15);3H,2H2,1H3,(H2,7,8);
InChIKeyNRVXZGKBVBSIHZ-UHFFFAOYSA-N
MW3632.32 g/mol
LogP-6.09
Rot. Bonds63

About CID 157077150

CID 157077150 (PubChem CID 157077150) has the molecular formula C162H88B83N18O18S5 and a molecular weight of 3632.32 g/mol.

Molecular Properties

Compound NameCID 157077150
PubChem CID157077150
Molecular FormulaC162H88B83N18O18S5
Molecular Weight3632.32 g/mol
Exact Mass3646.29
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.CCOC(=O)c1csc(N)n1.CCOC(=O)c1csc(NC(=O)c2cccc(OC)c2)n1.COc1cccc(C(=O)Nc2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)c1.COc1cccc(C(=O)Nc2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c1.COc1cccc(C(=O)Nc2nc(C(=O)O)cs2)c1.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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/C83H4.C26H30N6O5S.C21H22N6O3S.C14H14N2O4S.C12H10N2O4S.C6H8N2O2S.B83/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26(2,3)37-25(35)32-12-10-31(11-13-32)21-8-9-27-15-19(21)28-23(34)20-16-38-24(29-20)30-22(33)17-6-5-7-18(14-17)36-4;1-30-15-4-2-3-14(11-15)19(28)26-21-25-17(13-31-21)20(29)24-16-12-23-6-5-18(16)27-9-7-22-8-10-27;1-3-20-13(18)11-8-21-14(15-11)16-12(17)9-5-4-6-10(7-9)19-2;1-18-8-4-2-3-7(5-8)10(15)14-12-13-9(6-19-12)11(16)17;1-2-10-5(9)4-3-11-6(7)8-4;1-43-64(42)75(65(44(2)3)45(4)5)80(74(62(38)39)63(40)41)83(81(76(66(46(6)7)47(8)9)67(48(10)11)49(12)13)77(68(50(14)15)51(16)17)69(52(18)19)53(20)21)82(78(70(54(22)23)55(24)25)71(56(26)27)57(28)29)79(72(58(30)31)59(32)33)73(60(34)35)61(36)37/h1-2H2;5-9,14-16H,10-13H2,1-4H3,(H,28,34)(H,29,30,33);2-6,11-13,22H,7-10H2,1H3,(H,24,29)(H,25,26,28);4-8H,3H2,1-2H3,(H,15,16,17);2-6H,1H3,(H,16,17)(H,13,14,15);3H,2H2,1H3,(H2,7,8);
InChIKeyNRVXZGKBVBSIHZ-UHFFFAOYSA-N
XLogP-6.09
TPSA465.72 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds63
Heavy Atoms286
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003632.32
LogP ≤ 5-6.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

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Frequently Asked Questions

What is the IUPAC name of CID 157077150?
The IUPAC name of CID 157077150 (CID 157077150) is not available.
What is the SMILES notation for CID 157077150?
The canonical SMILES for CID 157077150 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.CCOC(=O)c1csc(N)n1.CCOC(=O)c1csc(NC(=O)c2cccc(OC)c2)n1.COc1cccc(C(=O)Nc2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)c1.COc1cccc(C(=O)Nc2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c1.COc1cccc(C(=O)Nc2nc(C(=O)O)cs2)c1.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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 157077150?
The InChIKey is NRVXZGKBVBSIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H4.C26H30N6O5S.C21H22N6O3S.C14H14N2O4S.C12H10N2O4S.C6H8N2O2S.B83/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26(2,3)37-25(35)32-12-10-31(11-13-32)21-8-9-27-15-19(21)28-23(34)20-16-38-24(29-20)30-22(33)17-6-5-7-18(14-17)36-4;1-30-15-4-2-3-14(11-15)19(28)26-21-25-17(13-31-21)20(29)24-16-12-23-6-5-18(16)27-9-7-22-8-10-27;1-3-20-13(18)11-8-21-14(15-11)16-12(17)9-5-4-6-10(7-9)19-2;1-18-8-4-2-3-7(5-8)10(15)14-12-13-9(6-19-12)11(16)17;1-2-10-5(9)4-3-11-6(7)8-4;1-43-64(42)75(65(44(2)3)45(4)5)80(74(62(38)39)63(40)41)83(81(76(66(46(6)7)47(8)9)67(48(10)11)49(12)13)77(68(50(14)15)51(16)17)69(52(18)19)53(20)21)82(78(70(54(22)23)55(24)25)71(56(26)27)57(28)29)79(72(58(30)31)59(32)33)73(60(34)35)61(36)37/h1-2H2;5-9,14-16H,10-13H2,1-4H3,(H,28,34)(H,29,30,33);2-6,11-13,22H,7-10H2,1H3,(H,24,29)(H,25,26,28);4-8H,3H2,1-2H3,(H,15,16,17);2-6H,1H3,(H,16,17)(H,13,14,15);3H,2H2,1H3,(H2,7,8);.
What are the key properties of CID 157077150?
CID 157077150 has a molecular weight of 3632.32 g/mol, XLogP of -6.09, 63 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157077150 is sourced from PubChem (CID 157077150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).