CID 158993773

C105H131B8Br2F6N4O6P70S2 — CID 158993773

IUPAC—
SMILESBrc1ccc2c3ccc(Br)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.Cc1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.OB(O)c1ccccc1C(F)(F)F.PP(P)P(P(P)P)P(P(P)P)P(P)P.PP(P)P(P)P(P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.[B][B]B([B])B([B])[B]
InChIInChI=1S/C56H31F3N2O2S.C42H20Br2N2O2S.C7H6BF3O2.B7.H58P56.H16P14/c1-30-12-2-3-13-33(30)31-24-26-35-36-27-25-32(34-14-4-7-21-45(34)56(57,58)59)29-44(36)49-48(43(35)28-31)60-50-51(61-49)55(42-20-11-18-40-38-16-6-9-23-47(38)63-53(40)42)64-54(50)41-19-10-17-39-37-15-5-8-22-46(37)62-52(39)41;43-21-15-17-23-24-18-16-22(44)20-32(24)36-35(31(23)19-21)45-37-38(46-36)42(30-12-6-10-28-26-8-2-4-14-34(26)48-40(28)30)49-41(37)29-11-5-9-27-25-7-1-3-13-33(25)47-39(27)29;9-7(10,11)5-3-1-2-4-6(5)8(12)13;1-5-7(4)6(2)3;1-30(2)44(29)51(43(27)28)55(52(45(31(3)4)32(5)6)46(33(7)8)34(9)10)56(53(47(35(11)12)36(13)14)48(37(15)16)38(17)18)54(49(39(19)20)40(21)22)50(41(23)24)42(25)26;1-9(2)13(10(3)4)14(11(5)6)12(7)8/h2-29H,1H3;1-20H;1-4,12-13H;;1-29H2;1-8H2
InChIKeyPCKCAQYQBPINGP-UHFFFAOYSA-N
MW4137.83 g/mol
LogP68.95
Rot. Bonds40

About CID 158993773

CID 158993773 (PubChem CID 158993773) has the molecular formula C105H131B8Br2F6N4O6P70S2 and a molecular weight of 4137.83 g/mol.

Molecular Properties

Compound NameCID 158993773
PubChem CID158993773
Molecular FormulaC105H131B8Br2F6N4O6P70S2
Molecular Weight4137.83 g/mol
Exact Mass4136.02
IUPAC Name—
SMILESBrc1ccc2c3ccc(Br)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.Cc1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.OB(O)c1ccccc1C(F)(F)F.PP(P)P(P(P)P)P(P(P)P)P(P)P.PP(P)P(P)P(P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.[B][B]B([B])B([B])[B]
InChIInChI=1S/C56H31F3N2O2S.C42H20Br2N2O2S.C7H6BF3O2.B7.H58P56.H16P14/c1-30-12-2-3-13-33(30)31-24-26-35-36-27-25-32(34-14-4-7-21-45(34)56(57,58)59)29-44(36)49-48(43(35)28-31)60-50-51(61-49)55(42-20-11-18-40-38-16-6-9-23-47(38)63-53(40)42)64-54(50)41-19-10-17-39-37-15-5-8-22-46(37)62-52(39)41;43-21-15-17-23-24-18-16-22(44)20-32(24)36-35(31(23)19-21)45-37-38(46-36)42(30-12-6-10-28-26-8-2-4-14-34(26)48-40(28)30)49-41(37)29-11-5-9-27-25-7-1-3-13-33(25)47-39(27)29;9-7(10,11)5-3-1-2-4-6(5)8(12)13;1-5-7(4)6(2)3;1-30(2)44(29)51(43(27)28)55(52(45(31(3)4)32(5)6)46(33(7)8)34(9)10)56(53(47(35(11)12)36(13)14)48(37(15)16)38(17)18)54(49(39(19)20)40(21)22)50(41(23)24)42(25)26;1-9(2)13(10(3)4)14(11(5)6)12(7)8/h2-29H,1H3;1-20H;1-4,12-13H;;1-29H2;1-8H2
InChIKeyPCKCAQYQBPINGP-UHFFFAOYSA-N
XLogP68.95
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004137.83
LogP ≤ 568.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158993773?
The IUPAC name of CID 158993773 (CID 158993773) is not available.
What is the SMILES notation for CID 158993773?
The canonical SMILES for CID 158993773 is Brc1ccc2c3ccc(Br)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.Cc1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.OB(O)c1ccccc1C(F)(F)F.PP(P)P(P(P)P)P(P(P)P)P(P)P.PP(P)P(P)P(P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.[B][B]B([B])B([B])[B].
What is the InChIKey of CID 158993773?
The InChIKey is PCKCAQYQBPINGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31F3N2O2S.C42H20Br2N2O2S.C7H6BF3O2.B7.H58P56.H16P14/c1-30-12-2-3-13-33(30)31-24-26-35-36-27-25-32(34-14-4-7-21-45(34)56(57,58)59)29-44(36)49-48(43(35)28-31)60-50-51(61-49)55(42-20-11-18-40-38-16-6-9-23-47(38)63-53(40)42)64-54(50)41-19-10-17-39-37-15-5-8-22-46(37)62-52(39)41;43-21-15-17-23-24-18-16-22(44)20-32(24)36-35(31(23)19-21)45-37-38(46-36)42(30-12-6-10-28-26-8-2-4-14-34(26)48-40(28)30)49-41(37)29-11-5-9-27-25-7-1-3-13-33(25)47-39(27)29;9-7(10,11)5-3-1-2-4-6(5)8(12)13;1-5-7(4)6(2)3;1-30(2)44(29)51(43(27)28)55(52(45(31(3)4)32(5)6)46(33(7)8)34(9)10)56(53(47(35(11)12)36(13)14)48(37(15)16)38(17)18)54(49(39(19)20)40(21)22)50(41(23)24)42(25)26;1-9(2)13(10(3)4)14(11(5)6)12(7)8/h2-29H,1H3;1-20H;1-4,12-13H;;1-29H2;1-8H2.
What are the key properties of CID 158993773?
CID 158993773 has a molecular weight of 4137.83 g/mol, XLogP of 68.95, 40 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158993773 is sourced from PubChem (CID 158993773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).