CID 163660760

C250H198B4N20O5Pt4-8 — CID 163660760

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3cc(B4N(c5ccccc5)c5ccccc5N4c4ccccc4)ccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3cc(B4N(c5ccccc5-c5ccccc5)c5ccccc5N4c4ccccc4-c4ccccc4)ccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3cc(B4c5ccccc5Oc5ccccc54)ccc32)c1.Cc1cc(C)c(B(c2ccc3c(c2)c2ccc(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)[c-]c2n3-c2cc(C(C)(C)C)ccn2)c2c(C)cc(C)cc2C)c(C)c1.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C73H55BN6O.C61H47BN6O.C61H55BN4O.C55H41BN4O2.4Pt/c1-72(2,3)51-42-43-75-70(44-51)78-62-41-36-52(74-79(63-31-17-15-28-56(63)49-22-9-6-10-23-49)65-33-19-20-34-66(65)80(74)64-32-18-16-29-57(64)50-24-11-7-12-25-50)45-59(62)58-39-37-54(46-68(58)78)81-55-38-40-60-69(47-55)77-48-76(53-26-13-8-14-27-53)67-35-21-30-61(71(67)77)73(60,4)5;1-60(2,3)41-34-35-63-58(36-41)66-52-33-28-42(62-67(44-20-11-7-12-21-44)53-25-15-16-26-54(53)68(62)45-22-13-8-14-23-45)37-49(52)48-31-29-46(38-56(48)66)69-47-30-32-50-57(39-47)65-40-64(43-18-9-6-10-19-43)55-27-17-24-51(59(55)65)61(50,4)5;1-37-28-39(3)57(40(4)29-37)62(58-41(5)30-38(2)31-42(58)6)44-20-25-52-49(33-44)48-23-21-46(34-54(48)66(52)56-32-43(26-27-63-56)60(7,8)9)67-47-22-24-50-55(35-47)65-36-64(45-16-13-12-14-17-45)53-19-15-18-51(59(53)65)61(50,10)11;1-54(2,3)35-28-29-57-52(30-35)60-46-27-22-36(56-44-17-9-11-20-50(44)62-51-21-12-10-18-45(51)56)31-41(46)40-25-23-38(32-48(40)60)61-39-24-26-42-49(33-39)59-34-58(37-14-7-6-8-15-37)47-19-13-16-43(53(47)59)55(42,4)5;;;;/h6-45H,1-5H3;6-37H,1-5H3;12-33H,1-11H3;6-31H,1-5H3;;;;/q4*-2;;;;
InChIKeyFHHUOOQXXVZGNT-UHFFFAOYSA-N
MW4386.03 g/mol
LogP51.80
Rot. Bonds28

About CID 163660760

CID 163660760 (PubChem CID 163660760) has the molecular formula C250H198B4N20O5Pt4-8 and a molecular weight of 4386.03 g/mol.

Molecular Properties

Compound NameCID 163660760
PubChem CID163660760
Molecular FormulaC250H198B4N20O5Pt4-8
Molecular Weight4386.03 g/mol
Exact Mass4383.49
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3cc(B4N(c5ccccc5)c5ccccc5N4c4ccccc4)ccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3cc(B4N(c5ccccc5-c5ccccc5)c5ccccc5N4c4ccccc4-c4ccccc4)ccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3cc(B4c5ccccc5Oc5ccccc54)ccc32)c1.Cc1cc(C)c(B(c2ccc3c(c2)c2ccc(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)[c-]c2n3-c2cc(C(C)(C)C)ccn2)c2c(C)cc(C)cc2C)c(C)c1.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C73H55BN6O.C61H47BN6O.C61H55BN4O.C55H41BN4O2.4Pt/c1-72(2,3)51-42-43-75-70(44-51)78-62-41-36-52(74-79(63-31-17-15-28-56(63)49-22-9-6-10-23-49)65-33-19-20-34-66(65)80(74)64-32-18-16-29-57(64)50-24-11-7-12-25-50)45-59(62)58-39-37-54(46-68(58)78)81-55-38-40-60-69(47-55)77-48-76(53-26-13-8-14-27-53)67-35-21-30-61(71(67)77)73(60,4)5;1-60(2,3)41-34-35-63-58(36-41)66-52-33-28-42(62-67(44-20-11-7-12-21-44)53-25-15-16-26-54(53)68(62)45-22-13-8-14-23-45)37-49(52)48-31-29-46(38-56(48)66)69-47-30-32-50-57(39-47)65-40-64(43-18-9-6-10-19-43)55-27-17-24-51(59(55)65)61(50,4)5;1-37-28-39(3)57(40(4)29-37)62(58-41(5)30-38(2)31-42(58)6)44-20-25-52-49(33-44)48-23-21-46(34-54(48)66(52)56-32-43(26-27-63-56)60(7,8)9)67-47-22-24-50-55(35-47)65-36-64(45-16-13-12-14-17-45)53-19-15-18-51(59(53)65)61(50,10)11;1-54(2,3)35-28-29-57-52(30-35)60-46-27-22-36(56-44-17-9-11-20-50(44)62-51-21-12-10-18-45(51)56)31-41(46)40-25-23-38(32-48(40)60)61-39-24-26-42-49(33-39)59-34-58(37-14-7-6-8-15-37)47-19-13-16-43(53(47)59)55(42,4)5;;;;/h6-45H,1-5H3;6-37H,1-5H3;12-33H,1-11H3;6-31H,1-5H3;;;;/q4*-2;;;;
InChIKeyFHHUOOQXXVZGNT-UHFFFAOYSA-N
XLogP51.80
TPSA165.63 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms283
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004386.03
LogP ≤ 551.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of CID 163660760?
The IUPAC name of CID 163660760 (CID 163660760) is not available.
What is the SMILES notation for CID 163660760?
The canonical SMILES for CID 163660760 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3cc(B4N(c5ccccc5)c5ccccc5N4c4ccccc4)ccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3cc(B4N(c5ccccc5-c5ccccc5)c5ccccc5N4c4ccccc4-c4ccccc4)ccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3cc(B4c5ccccc5Oc5ccccc54)ccc32)c1.Cc1cc(C)c(B(c2ccc3c(c2)c2ccc(Oc4[c-]c5c(cc4)C(C)(C)c4cccc6c4n-5[c-][n+]6-c4ccccc4)[c-]c2n3-c2cc(C(C)(C)C)ccn2)c2c(C)cc(C)cc2C)c(C)c1.[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 163660760?
The InChIKey is FHHUOOQXXVZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H55BN6O.C61H47BN6O.C61H55BN4O.C55H41BN4O2.4Pt/c1-72(2,3)51-42-43-75-70(44-51)78-62-41-36-52(74-79(63-31-17-15-28-56(63)49-22-9-6-10-23-49)65-33-19-20-34-66(65)80(74)64-32-18-16-29-57(64)50-24-11-7-12-25-50)45-59(62)58-39-37-54(46-68(58)78)81-55-38-40-60-69(47-55)77-48-76(53-26-13-8-14-27-53)67-35-21-30-61(71(67)77)73(60,4)5;1-60(2,3)41-34-35-63-58(36-41)66-52-33-28-42(62-67(44-20-11-7-12-21-44)53-25-15-16-26-54(53)68(62)45-22-13-8-14-23-45)37-49(52)48-31-29-46(38-56(48)66)69-47-30-32-50-57(39-47)65-40-64(43-18-9-6-10-19-43)55-27-17-24-51(59(55)65)61(50,4)5;1-37-28-39(3)57(40(4)29-37)62(58-41(5)30-38(2)31-42(58)6)44-20-25-52-49(33-44)48-23-21-46(34-54(48)66(52)56-32-43(26-27-63-56)60(7,8)9)67-47-22-24-50-55(35-47)65-36-64(45-16-13-12-14-17-45)53-19-15-18-51(59(53)65)61(50,10)11;1-54(2,3)35-28-29-57-52(30-35)60-46-27-22-36(56-44-17-9-11-20-50(44)62-51-21-12-10-18-45(51)56)31-41(46)40-25-23-38(32-48(40)60)61-39-24-26-42-49(33-39)59-34-58(37-14-7-6-8-15-37)47-19-13-16-43(53(47)59)55(42,4)5;;;;/h6-45H,1-5H3;6-37H,1-5H3;12-33H,1-11H3;6-31H,1-5H3;;;;/q4*-2;;;;.
What are the key properties of CID 163660760?
CID 163660760 has a molecular weight of 4386.03 g/mol, XLogP of 51.80, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163660760 is sourced from PubChem (CID 163660760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).