CID 163647426

C223H203BN17O3Pt3-9 — CID 163647426

IUPAC—
SMILESCC.CC.[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].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(C4=CC=CN5B4C=Cc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccc(-n5c6ccccc6c6ccccc65)cc4)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4cccc5c4ccc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cccnc21
InChIInChI=1S/C75H55N6O.C71H52N5O.C69H52BN6O.2C2H6.4CH4.3Pt.8H2/c1-3-16-51(17-4-1)61-25-14-26-62(52-18-5-2-6-19-52)73(61)79-48-78(74-70(79)30-15-38-77-74)58-20-13-21-59(46-58)82-60-35-36-66-65-24-9-12-29-69(65)81(71(66)47-60)72-45-54(37-39-76-72)75(55-41-49-40-50(43-55)44-56(75)42-49)53-31-33-57(34-32-53)80-67-27-10-7-22-63(67)64-23-8-11-28-68(64)80;1-3-15-48(16-4-1)58-24-12-25-59(49-17-5-2-6-18-49)69(58)75-45-74(70-66(75)29-14-35-73-70)54-20-11-21-55(43-54)77-56-31-33-63-62-23-9-10-28-65(62)76(67(63)44-56)68-42-51(34-36-72-68)71(52-38-46-37-47(40-52)41-53(71)39-46)64-27-13-26-60-57-22-8-7-19-50(57)30-32-61(60)64;1-3-15-48(16-4-1)57-23-12-24-58(49-17-5-2-6-18-49)67(57)74-45-73(68-63(74)27-13-34-72-68)54-20-11-21-55(43-54)77-56-29-30-60-59-22-8-10-26-62(59)76(64(60)44-56)66-42-51(32-35-71-66)69(52-38-46-37-47(40-52)41-53(69)39-46)65-28-14-36-75-61-25-9-7-19-50(61)31-33-70(65)75;2*1-2;;;;;;;;;;;;;;;/h1-39,45,48-50,55-56H,40-44H2;2*1-36,42,45-47,52-53H,37-41H2;2*1-2H3;4*1H4;;;;8*1H/q3*-3;;;;;;;;;;;;;;;;;/i;;;;;4*1D;;;;8*1+1D
InChIKeyYTQYDGJYORVHHW-ITYHJKGKSA-N
MW3785.36 g/mol
LogP59.32
Rot. Bonds28

About CID 163647426

CID 163647426 (PubChem CID 163647426) has the molecular formula C223H203BN17O3Pt3-9 and a molecular weight of 3785.36 g/mol.

Molecular Properties

Compound NameCID 163647426
PubChem CID163647426
Molecular FormulaC223H203BN17O3Pt3-9
Molecular Weight3785.36 g/mol
Exact Mass3782.66
IUPAC Name—
SMILESCC.CC.[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].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(C4=CC=CN5B4C=Cc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccc(-n5c6ccccc6c6ccccc65)cc4)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4cccc5c4ccc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cccnc21
InChIInChI=1S/C75H55N6O.C71H52N5O.C69H52BN6O.2C2H6.4CH4.3Pt.8H2/c1-3-16-51(17-4-1)61-25-14-26-62(52-18-5-2-6-19-52)73(61)79-48-78(74-70(79)30-15-38-77-74)58-20-13-21-59(46-58)82-60-35-36-66-65-24-9-12-29-69(65)81(71(66)47-60)72-45-54(37-39-76-72)75(55-41-49-40-50(43-55)44-56(75)42-49)53-31-33-57(34-32-53)80-67-27-10-7-22-63(67)64-23-8-11-28-68(64)80;1-3-15-48(16-4-1)58-24-12-25-59(49-17-5-2-6-18-49)69(58)75-45-74(70-66(75)29-14-35-73-70)54-20-11-21-55(43-54)77-56-31-33-63-62-23-9-10-28-65(62)76(67(63)44-56)68-42-51(34-36-72-68)71(52-38-46-37-47(40-52)41-53(71)39-46)64-27-13-26-60-57-22-8-7-19-50(57)30-32-61(60)64;1-3-15-48(16-4-1)57-23-12-24-58(49-17-5-2-6-18-49)67(57)74-45-73(68-63(74)27-13-34-72-68)54-20-11-21-55(43-54)77-56-29-30-60-59-22-8-10-26-62(59)76(64(60)44-56)66-42-51(32-35-71-66)69(52-38-46-37-47(40-52)41-53(69)39-46)65-28-14-36-75-61-25-9-7-19-50(61)31-33-70(65)75;2*1-2;;;;;;;;;;;;;;;/h1-39,45,48-50,55-56H,40-44H2;2*1-36,42,45-47,52-53H,37-41H2;2*1-2H3;4*1H4;;;;8*1H/q3*-3;;;;;;;;;;;;;;;;;/i;;;;;4*1D;;;;8*1+1D
InChIKeyYTQYDGJYORVHHW-ITYHJKGKSA-N
XLogP59.32
TPSA147.43 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003785.36
LogP ≤ 559.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of CID 163647426?
The IUPAC name of CID 163647426 (CID 163647426) is not available.
What is the SMILES notation for CID 163647426?
The canonical SMILES for CID 163647426 is CC.CC.[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].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(C4=CC=CN5B4C=Cc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4ccc(-n5c6ccccc6c6ccccc65)cc4)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C3(c4cccc5c4ccc4ccccc45)C4CC5CC(C4)CC3C5)ccn2)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cccnc21.
What is the InChIKey of CID 163647426?
The InChIKey is YTQYDGJYORVHHW-ITYHJKGKSA-N. The full InChI is InChI=1S/C75H55N6O.C71H52N5O.C69H52BN6O.2C2H6.4CH4.3Pt.8H2/c1-3-16-51(17-4-1)61-25-14-26-62(52-18-5-2-6-19-52)73(61)79-48-78(74-70(79)30-15-38-77-74)58-20-13-21-59(46-58)82-60-35-36-66-65-24-9-12-29-69(65)81(71(66)47-60)72-45-54(37-39-76-72)75(55-41-49-40-50(43-55)44-56(75)42-49)53-31-33-57(34-32-53)80-67-27-10-7-22-63(67)64-23-8-11-28-68(64)80;1-3-15-48(16-4-1)58-24-12-25-59(49-17-5-2-6-18-49)69(58)75-45-74(70-66(75)29-14-35-73-70)54-20-11-21-55(43-54)77-56-31-33-63-62-23-9-10-28-65(62)76(67(63)44-56)68-42-51(34-36-72-68)71(52-38-46-37-47(40-52)41-53(71)39-46)64-27-13-26-60-57-22-8-7-19-50(57)30-32-61(60)64;1-3-15-48(16-4-1)57-23-12-24-58(49-17-5-2-6-18-49)67(57)74-45-73(68-63(74)27-13-34-72-68)54-20-11-21-55(43-54)77-56-29-30-60-59-22-8-10-26-62(59)76(64(60)44-56)66-42-51(32-35-71-66)69(52-38-46-37-47(40-52)41-53(69)39-46)65-28-14-36-75-61-25-9-7-19-50(61)31-33-70(65)75;2*1-2;;;;;;;;;;;;;;;/h1-39,45,48-50,55-56H,40-44H2;2*1-36,42,45-47,52-53H,37-41H2;2*1-2H3;4*1H4;;;;8*1H/q3*-3;;;;;;;;;;;;;;;;;/i;;;;;4*1D;;;;8*1+1D.
What are the key properties of CID 163647426?
CID 163647426 has a molecular weight of 3785.36 g/mol, XLogP of 59.32, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163647426 is sourced from PubChem (CID 163647426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).