CID 163665230

C238H230BN14O3Pt3-9 — CID 163665230

IUPAC—
SMILESCC.CC.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(C4=CC=CN5B4C=Cc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccc(-n5c6ccccc6c6ccccc65)cc4)C4CC5CC(C4)CC3C5)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4cccc5c4ccc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.[2H]C.[2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[Pt].[Pt].[Pt]
InChIInChI=1S/C80H64N5O.C76H61N4O.C74H61BN5O.2C2H6.4CH4.3Pt.8H2/c1-79(2,3)58-46-62(82-51-83(75-32-17-16-31-74(75)82)78-65(54-19-6-4-7-20-54)26-18-27-66(78)55-21-8-5-9-22-55)49-64(47-58)86-63-37-38-70-69-25-12-15-30-73(69)85(76(70)50-63)77-48-57(39-40-81-77)80(59-42-52-41-53(44-59)45-60(80)43-52)56-33-35-61(36-34-56)84-71-28-13-10-23-67(71)68-24-11-14-29-72(68)84;1-75(2,3)55-43-58(78-48-79(71-31-15-14-30-70(71)78)74-62(51-18-6-4-7-19-51)25-16-26-63(74)52-20-8-5-9-21-52)46-60(44-55)81-59-33-35-67-66-24-12-13-29-69(66)80(72(67)47-59)73-45-54(36-37-77-73)76(56-39-49-38-50(41-56)42-57(76)40-49)68-28-17-27-64-61-23-11-10-22-53(61)32-34-65(64)68;1-73(2,3)55-43-58(77-48-78(68-29-15-14-28-67(68)77)72-61(51-18-6-4-7-19-51)24-16-25-62(72)52-20-8-5-9-21-52)46-60(44-55)81-59-31-32-64-63-23-11-13-27-66(63)80(69(64)47-59)71-45-54(34-36-76-71)74(56-39-49-38-50(41-56)42-57(74)40-49)70-30-17-37-79-65-26-12-10-22-53(65)33-35-75(70)79;2*1-2;;;;;;;;;;;;;;;/h4-40,46-48,51-53,59-60H,41-45H2,1-3H3;2*4-37,43-45,48-50,56-57H,38-42H2,1-3H3;2*1-2H3;4*1H4;;;;8*1H/q3*-3;;;;;;;;;;;;;;;;;/i;;;;;4*1D;;;;8*1+1D
InChIKeyJBJGMZQMRBSLAX-ITYHJKGKSA-N
MW3950.72 g/mol
LogP65.03
Rot. Bonds28

About CID 163665230

CID 163665230 (PubChem CID 163665230) has the molecular formula C238H230BN14O3Pt3-9 and a molecular weight of 3950.72 g/mol.

Molecular Properties

Compound NameCID 163665230
PubChem CID163665230
Molecular FormulaC238H230BN14O3Pt3-9
Molecular Weight3950.72 g/mol
Exact Mass3947.86
IUPAC Name—
SMILESCC.CC.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(C4=CC=CN5B4C=Cc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccc(-n5c6ccccc6c6ccccc65)cc4)C4CC5CC(C4)CC3C5)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4cccc5c4ccc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.[2H]C.[2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[Pt].[Pt].[Pt]
InChIInChI=1S/C80H64N5O.C76H61N4O.C74H61BN5O.2C2H6.4CH4.3Pt.8H2/c1-79(2,3)58-46-62(82-51-83(75-32-17-16-31-74(75)82)78-65(54-19-6-4-7-20-54)26-18-27-66(78)55-21-8-5-9-22-55)49-64(47-58)86-63-37-38-70-69-25-12-15-30-73(69)85(76(70)50-63)77-48-57(39-40-81-77)80(59-42-52-41-53(44-59)45-60(80)43-52)56-33-35-61(36-34-56)84-71-28-13-10-23-67(71)68-24-11-14-29-72(68)84;1-75(2,3)55-43-58(78-48-79(71-31-15-14-30-70(71)78)74-62(51-18-6-4-7-19-51)25-16-26-63(74)52-20-8-5-9-21-52)46-60(44-55)81-59-33-35-67-66-24-12-13-29-69(66)80(72(67)47-59)73-45-54(36-37-77-73)76(56-39-49-38-50(41-56)42-57(76)40-49)68-28-17-27-64-61-23-11-10-22-53(61)32-34-65(64)68;1-73(2,3)55-43-58(77-48-78(68-29-15-14-28-67(68)77)72-61(51-18-6-4-7-19-51)24-16-25-62(72)52-20-8-5-9-21-52)46-60(44-55)81-59-31-32-64-63-23-11-13-27-66(63)80(69(64)47-59)71-45-54(34-36-76-71)74(56-39-49-38-50(41-56)42-57(74)40-49)70-30-17-37-79-65-26-12-10-22-53(65)33-35-75(70)79;2*1-2;;;;;;;;;;;;;;;/h4-40,46-48,51-53,59-60H,41-45H2,1-3H3;2*4-37,43-45,48-50,56-57H,38-42H2,1-3H3;2*1-2H3;4*1H4;;;;8*1H/q3*-3;;;;;;;;;;;;;;;;;/i;;;;;4*1D;;;;8*1+1D
InChIKeyJBJGMZQMRBSLAX-ITYHJKGKSA-N
XLogP65.03
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003950.72
LogP ≤ 565.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of CID 163665230?
The IUPAC name of CID 163665230 (CID 163665230) is not available.
What is the SMILES notation for CID 163665230?
The canonical SMILES for CID 163665230 is CC.CC.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(C4=CC=CN5B4C=Cc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccc(-n5c6ccccc6c6ccccc65)cc4)C4CC5CC(C4)CC3C5)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4cccc5c4ccc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c1.[2H]C.[2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[Pt].[Pt].[Pt].
What is the InChIKey of CID 163665230?
The InChIKey is JBJGMZQMRBSLAX-ITYHJKGKSA-N. The full InChI is InChI=1S/C80H64N5O.C76H61N4O.C74H61BN5O.2C2H6.4CH4.3Pt.8H2/c1-79(2,3)58-46-62(82-51-83(75-32-17-16-31-74(75)82)78-65(54-19-6-4-7-20-54)26-18-27-66(78)55-21-8-5-9-22-55)49-64(47-58)86-63-37-38-70-69-25-12-15-30-73(69)85(76(70)50-63)77-48-57(39-40-81-77)80(59-42-52-41-53(44-59)45-60(80)43-52)56-33-35-61(36-34-56)84-71-28-13-10-23-67(71)68-24-11-14-29-72(68)84;1-75(2,3)55-43-58(78-48-79(71-31-15-14-30-70(71)78)74-62(51-18-6-4-7-19-51)25-16-26-63(74)52-20-8-5-9-21-52)46-60(44-55)81-59-33-35-67-66-24-12-13-29-69(66)80(72(67)47-59)73-45-54(36-37-77-73)76(56-39-49-38-50(41-56)42-57(76)40-49)68-28-17-27-64-61-23-11-10-22-53(61)32-34-65(64)68;1-73(2,3)55-43-58(77-48-78(68-29-15-14-28-67(68)77)72-61(51-18-6-4-7-19-51)24-16-25-62(72)52-20-8-5-9-21-52)46-60(44-55)81-59-31-32-64-63-23-11-13-27-66(63)80(69(64)47-59)71-45-54(34-36-76-71)74(56-39-49-38-50(41-56)42-57(74)40-49)70-30-17-37-79-65-26-12-10-22-53(65)33-35-75(70)79;2*1-2;;;;;;;;;;;;;;;/h4-40,46-48,51-53,59-60H,41-45H2,1-3H3;2*4-37,43-45,48-50,56-57H,38-42H2,1-3H3;2*1-2H3;4*1H4;;;;8*1H/q3*-3;;;;;;;;;;;;;;;;;/i;;;;;4*1D;;;;8*1+1D.
What are the key properties of CID 163665230?
CID 163665230 has a molecular weight of 3950.72 g/mol, XLogP of 65.03, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163665230 is sourced from PubChem (CID 163665230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).