CID 159306094

C258H222N12O6Si6 — CID 159306094

IUPAC—
SMILESCC1(C)c2ccccc2-c2cc3c4c(c21)Oc1c2c(cc5c1[Si]4(c1ccccc1)c1c(c4c6c(c1N5c1ccccc1)N(c1ccccc1)c1cc5c(c7c1[Si]6(c1ccccc1)c1c(cc6c(c1O7)C(C)(C)c1ccccc1-6)N4c1ccccc1)C(C)(C)c1ccccc1-5)N3c1ccccc1)-c1ccccc1C2(C)C.CC[Si]12c3c4cc(C(C)(C)C)cc3N(c3ccc(C(C)(C)C)cc3)c3c5c6c(c(c31)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc(c12)O4)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc2c1[Si]6(CC)c1c(cc(C(C)(C)C)cc1N5c1ccc(C(C)(C)C)cc1)O2.c1ccc(N2c3cccc4c3[Si]3(c5ccccc5)c5c(cccc5N(c5ccccc5)c5c6c7c(c2c53)N(c2ccccc2)c2cccc3c2[Si]7(c2ccccc2)c2c(cccc2N6c2ccccc2)O3)O4)cc1
InChIInChI=1S/C102H74N4O2Si2.C90H106N4O2Si2.C66H42N4O2Si2/c1-99(2)73-51-31-27-47-65(73)69-55-77-93-89(81(69)99)107-90-82-70(66-48-28-32-52-74(66)100(82,3)4)56-78-94(90)109(93,63-43-23-13-24-44-63)97-85(103(77)59-35-15-9-16-36-59)87-98-88(86(97)104(78)60-37-17-10-18-38-60)106(62-41-21-12-22-42-62)80-58-72-68-50-30-34-54-76(68)102(7,8)84(72)92-96(80)110(98,64-45-25-14-26-46-64)95-79(105(87)61-39-19-11-20-40-61)57-71-67-49-29-33-53-75(67)101(5,6)83(71)91(95)108-92;1-27-97-77-65-45-57(87(15,16)17)49-69(77)95-70-50-58(88(18,19)20)46-66(78(70)97)92(62-39-31-54(32-40-62)84(6,7)8)74-76-82-75(73(81(74)97)91(65)61-37-29-53(30-38-61)83(3,4)5)93(63-41-33-55(34-42-63)85(9,10)11)67-47-59(89(21,22)23)51-71-79(67)98(82,28-2)80-68(48-60(90(24,25)26)52-72(80)96-71)94(76)64-43-35-56(36-44-64)86(12,13)14;1-7-23-43(24-8-1)67-49-35-19-39-53-61(49)73(47-31-15-5-16-32-47)62-51(37-21-40-54(62)71-53)69(45-27-11-3-12-28-45)59-60-66-58(57(67)65(59)73)68(44-25-9-2-10-26-44)50-36-20-41-55-63(50)74(66,48-33-17-6-18-34-48)64-52(38-22-42-56(64)72-55)70(60)46-29-13-4-14-30-46/h9-58H,1-8H3;29-52H,27-28H2,1-26H3;1-42H
InChIKeyLBXYXDBUUULPQG-UHFFFAOYSA-N
MW3755.21 g/mol
LogP55.19
Rot. Bonds18

About CID 159306094

CID 159306094 (PubChem CID 159306094) has the molecular formula C258H222N12O6Si6 and a molecular weight of 3755.21 g/mol.

Molecular Properties

Compound NameCID 159306094
PubChem CID159306094
Molecular FormulaC258H222N12O6Si6
Molecular Weight3755.21 g/mol
Exact Mass3751.61
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2cc3c4c(c21)Oc1c2c(cc5c1[Si]4(c1ccccc1)c1c(c4c6c(c1N5c1ccccc1)N(c1ccccc1)c1cc5c(c7c1[Si]6(c1ccccc1)c1c(cc6c(c1O7)C(C)(C)c1ccccc1-6)N4c1ccccc1)C(C)(C)c1ccccc1-5)N3c1ccccc1)-c1ccccc1C2(C)C.CC[Si]12c3c4cc(C(C)(C)C)cc3N(c3ccc(C(C)(C)C)cc3)c3c5c6c(c(c31)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc(c12)O4)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc2c1[Si]6(CC)c1c(cc(C(C)(C)C)cc1N5c1ccc(C(C)(C)C)cc1)O2.c1ccc(N2c3cccc4c3[Si]3(c5ccccc5)c5c(cccc5N(c5ccccc5)c5c6c7c(c2c53)N(c2ccccc2)c2cccc3c2[Si]7(c2ccccc2)c2c(cccc2N6c2ccccc2)O3)O4)cc1
InChIInChI=1S/C102H74N4O2Si2.C90H106N4O2Si2.C66H42N4O2Si2/c1-99(2)73-51-31-27-47-65(73)69-55-77-93-89(81(69)99)107-90-82-70(66-48-28-32-52-74(66)100(82,3)4)56-78-94(90)109(93,63-43-23-13-24-44-63)97-85(103(77)59-35-15-9-16-36-59)87-98-88(86(97)104(78)60-37-17-10-18-38-60)106(62-41-21-12-22-42-62)80-58-72-68-50-30-34-54-76(68)102(7,8)84(72)92-96(80)110(98,64-45-25-14-26-46-64)95-79(105(87)61-39-19-11-20-40-61)57-71-67-49-29-33-53-75(67)101(5,6)83(71)91(95)108-92;1-27-97-77-65-45-57(87(15,16)17)49-69(77)95-70-50-58(88(18,19)20)46-66(78(70)97)92(62-39-31-54(32-40-62)84(6,7)8)74-76-82-75(73(81(74)97)91(65)61-37-29-53(30-38-61)83(3,4)5)93(63-41-33-55(34-42-63)85(9,10)11)67-47-59(89(21,22)23)51-71-79(67)98(82,28-2)80-68(48-60(90(24,25)26)52-72(80)96-71)94(76)64-43-35-56(36-44-64)86(12,13)14;1-7-23-43(24-8-1)67-49-35-19-39-53-61(49)73(47-31-15-5-16-32-47)62-51(37-21-40-54(62)71-53)69(45-27-11-3-12-28-45)59-60-66-58(57(67)65(59)73)68(44-25-9-2-10-26-44)50-36-20-41-55-63(50)74(66,48-33-17-6-18-34-48)64-52(38-22-42-56(64)72-55)70(60)46-29-13-4-14-30-46/h9-58H,1-8H3;29-52H,27-28H2,1-26H3;1-42H
InChIKeyLBXYXDBUUULPQG-UHFFFAOYSA-N
XLogP55.19
TPSA94.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003755.21
LogP ≤ 555.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of CID 159306094?
The IUPAC name of CID 159306094 (CID 159306094) is not available.
What is the SMILES notation for CID 159306094?
The canonical SMILES for CID 159306094 is CC1(C)c2ccccc2-c2cc3c4c(c21)Oc1c2c(cc5c1[Si]4(c1ccccc1)c1c(c4c6c(c1N5c1ccccc1)N(c1ccccc1)c1cc5c(c7c1[Si]6(c1ccccc1)c1c(cc6c(c1O7)C(C)(C)c1ccccc1-6)N4c1ccccc1)C(C)(C)c1ccccc1-5)N3c1ccccc1)-c1ccccc1C2(C)C.CC[Si]12c3c4cc(C(C)(C)C)cc3N(c3ccc(C(C)(C)C)cc3)c3c5c6c(c(c31)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc(c12)O4)N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc2c1[Si]6(CC)c1c(cc(C(C)(C)C)cc1N5c1ccc(C(C)(C)C)cc1)O2.c1ccc(N2c3cccc4c3[Si]3(c5ccccc5)c5c(cccc5N(c5ccccc5)c5c6c7c(c2c53)N(c2ccccc2)c2cccc3c2[Si]7(c2ccccc2)c2c(cccc2N6c2ccccc2)O3)O4)cc1.
What is the InChIKey of CID 159306094?
The InChIKey is LBXYXDBUUULPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H74N4O2Si2.C90H106N4O2Si2.C66H42N4O2Si2/c1-99(2)73-51-31-27-47-65(73)69-55-77-93-89(81(69)99)107-90-82-70(66-48-28-32-52-74(66)100(82,3)4)56-78-94(90)109(93,63-43-23-13-24-44-63)97-85(103(77)59-35-15-9-16-36-59)87-98-88(86(97)104(78)60-37-17-10-18-38-60)106(62-41-21-12-22-42-62)80-58-72-68-50-30-34-54-76(68)102(7,8)84(72)92-96(80)110(98,64-45-25-14-26-46-64)95-79(105(87)61-39-19-11-20-40-61)57-71-67-49-29-33-53-75(67)101(5,6)83(71)91(95)108-92;1-27-97-77-65-45-57(87(15,16)17)49-69(77)95-70-50-58(88(18,19)20)46-66(78(70)97)92(62-39-31-54(32-40-62)84(6,7)8)74-76-82-75(73(81(74)97)91(65)61-37-29-53(30-38-61)83(3,4)5)93(63-41-33-55(34-42-63)85(9,10)11)67-47-59(89(21,22)23)51-71-79(67)98(82,28-2)80-68(48-60(90(24,25)26)52-72(80)96-71)94(76)64-43-35-56(36-44-64)86(12,13)14;1-7-23-43(24-8-1)67-49-35-19-39-53-61(49)73(47-31-15-5-16-32-47)62-51(37-21-40-54(62)71-53)69(45-27-11-3-12-28-45)59-60-66-58(57(67)65(59)73)68(44-25-9-2-10-26-44)50-36-20-41-55-63(50)74(66,48-33-17-6-18-34-48)64-52(38-22-42-56(64)72-55)70(60)46-29-13-4-14-30-46/h9-58H,1-8H3;29-52H,27-28H2,1-26H3;1-42H.
What are the key properties of CID 159306094?
CID 159306094 has a molecular weight of 3755.21 g/mol, XLogP of 55.19, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159306094 is sourced from PubChem (CID 159306094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).