CID 159838120

C230H222N30Pt5 — CID 159838120

IUPAC—
SMILESCC(C)c1c[c-]c2c(n1)c1cccc3c1n1c(c(C(C)(C)C(C)(C)c4nc5c6[c-]cc(C(C)C)nc6c6cccc7c6n5c4C(C)(C)C7(C)C)nc21)C(C)(C)C3(C)C.Cc1c[c-]c2c(n1)c1cccc3c1n1c(c(C(C)(C)C(C)(C)c4nc5c6[c-]cc(C)nc6c6cccc7c6n5c4C(C)(C)C7(C)C)nc21)C(C)(C)C3(C)C.Cc1c[c-]c2c(n1)c1ccccc1n1cc(C(C)(C)C(C)(C)c3cn4c5ccccc5c5nc(C)c[c-]c5c4n3)nc21.Cc1c[c-]c2c(n1)c1ccccc1n1cc(CCc3cn4c5ccccc5c5nc(C)c[c-]c5c4n3)nc21.Cc1cccc(C)c1-c1c[c-]c2c(n1)c1cccc3c1n1c(c(C(C)(C)C(C)(C)c4nc5c6[c-]cc(-c7c(C)cccc7C)nc6c6cccc7c6n5c4C(C)(C)C7(C)C)nc21)C(C)(C)C3(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C62H62N6.C52H58N6.C48H50N6.C36H30N6.C32H22N6.5Pt/c1-33-21-17-22-34(2)45(33)43-31-29-39-47(63-43)37-25-19-27-41-49(37)67-53(61(13,14)57(41,5)6)51(65-55(39)67)59(9,10)60(11,12)52-54-62(15,16)58(7,8)42-28-20-26-38-48-40(56(66-52)68(54)50(38)42)30-32-44(64-48)46-35(3)23-18-24-36(46)4;1-27(2)35-25-23-31-37(53-35)29-19-17-21-33-39(29)57-43(51(13,14)47(33,5)6)41(55-45(31)57)49(9,10)50(11,12)42-44-52(15,16)48(7,8)34-22-18-20-30-38-32(24-26-36(54-38)28(3)4)46(56-42)58(44)40(30)34;1-25-21-23-29-33(49-25)27-17-15-19-31-35(27)53-39(47(11,12)43(31,3)4)37(51-41(29)53)45(7,8)46(9,10)38-40-48(13,14)44(5,6)32-20-16-18-28-34-30(24-22-26(2)50-34)42(52-38)54(40)36(28)32;1-21-15-17-25-31(37-21)23-11-7-9-13-27(23)41-19-29(39-33(25)41)35(3,4)36(5,6)30-20-42-28-14-10-8-12-24(28)32-26(34(42)40-30)18-16-22(2)38-32;1-19-11-15-25-29(33-19)23-7-3-5-9-27(23)37-17-21(35-31(25)37)13-14-22-18-38-28-10-6-4-8-24(28)30-26(32(38)36-22)16-12-20(2)34-30;;;;;/h17-28,31-32H,1-16H3;17-22,25-28H,1-16H3;15-22H,1-14H3;7-16,19-20H,1-6H3;3-12,17-18H,13-14H2,1-2H3;;;;;/q5*-2;5*+2
InChIKeyUBWHJNYXKFIKHF-UHFFFAOYSA-N
MW4381.91 g/mol
LogP52.80
Rot. Bonds19

About CID 159838120

CID 159838120 (PubChem CID 159838120) has the molecular formula C230H222N30Pt5 and a molecular weight of 4381.91 g/mol.

Molecular Properties

Compound NameCID 159838120
PubChem CID159838120
Molecular FormulaC230H222N30Pt5
Molecular Weight4381.91 g/mol
Exact Mass4378.65
IUPAC Name—
SMILESCC(C)c1c[c-]c2c(n1)c1cccc3c1n1c(c(C(C)(C)C(C)(C)c4nc5c6[c-]cc(C(C)C)nc6c6cccc7c6n5c4C(C)(C)C7(C)C)nc21)C(C)(C)C3(C)C.Cc1c[c-]c2c(n1)c1cccc3c1n1c(c(C(C)(C)C(C)(C)c4nc5c6[c-]cc(C)nc6c6cccc7c6n5c4C(C)(C)C7(C)C)nc21)C(C)(C)C3(C)C.Cc1c[c-]c2c(n1)c1ccccc1n1cc(C(C)(C)C(C)(C)c3cn4c5ccccc5c5nc(C)c[c-]c5c4n3)nc21.Cc1c[c-]c2c(n1)c1ccccc1n1cc(CCc3cn4c5ccccc5c5nc(C)c[c-]c5c4n3)nc21.Cc1cccc(C)c1-c1c[c-]c2c(n1)c1cccc3c1n1c(c(C(C)(C)C(C)(C)c4nc5c6[c-]cc(-c7c(C)cccc7C)nc6c6cccc7c6n5c4C(C)(C)C7(C)C)nc21)C(C)(C)C3(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C62H62N6.C52H58N6.C48H50N6.C36H30N6.C32H22N6.5Pt/c1-33-21-17-22-34(2)45(33)43-31-29-39-47(63-43)37-25-19-27-41-49(37)67-53(61(13,14)57(41,5)6)51(65-55(39)67)59(9,10)60(11,12)52-54-62(15,16)58(7,8)42-28-20-26-38-48-40(56(66-52)68(54)50(38)42)30-32-44(64-48)46-35(3)23-18-24-36(46)4;1-27(2)35-25-23-31-37(53-35)29-19-17-21-33-39(29)57-43(51(13,14)47(33,5)6)41(55-45(31)57)49(9,10)50(11,12)42-44-52(15,16)48(7,8)34-22-18-20-30-38-32(24-26-36(54-38)28(3)4)46(56-42)58(44)40(30)34;1-25-21-23-29-33(49-25)27-17-15-19-31-35(27)53-39(47(11,12)43(31,3)4)37(51-41(29)53)45(7,8)46(9,10)38-40-48(13,14)44(5,6)32-20-16-18-28-34-30(24-22-26(2)50-34)42(52-38)54(40)36(28)32;1-21-15-17-25-31(37-21)23-11-7-9-13-27(23)41-19-29(39-33(25)41)35(3,4)36(5,6)30-20-42-28-14-10-8-12-24(28)32-26(34(42)40-30)18-16-22(2)38-32;1-19-11-15-25-29(33-19)23-7-3-5-9-27(23)37-17-21(35-31(25)37)13-14-22-18-38-28-10-6-4-8-24(28)30-26(32(38)36-22)16-12-20(2)34-30;;;;;/h17-28,31-32H,1-16H3;17-22,25-28H,1-16H3;15-22H,1-14H3;7-16,19-20H,1-6H3;3-12,17-18H,13-14H2,1-2H3;;;;;/q5*-2;5*+2
InChIKeyUBWHJNYXKFIKHF-UHFFFAOYSA-N
XLogP52.80
TPSA301.90 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004381.91
LogP ≤ 552.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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Frequently Asked Questions

What is the IUPAC name of CID 159838120?
The IUPAC name of CID 159838120 (CID 159838120) is not available.
What is the SMILES notation for CID 159838120?
The canonical SMILES for CID 159838120 is CC(C)c1c[c-]c2c(n1)c1cccc3c1n1c(c(C(C)(C)C(C)(C)c4nc5c6[c-]cc(C(C)C)nc6c6cccc7c6n5c4C(C)(C)C7(C)C)nc21)C(C)(C)C3(C)C.Cc1c[c-]c2c(n1)c1cccc3c1n1c(c(C(C)(C)C(C)(C)c4nc5c6[c-]cc(C)nc6c6cccc7c6n5c4C(C)(C)C7(C)C)nc21)C(C)(C)C3(C)C.Cc1c[c-]c2c(n1)c1ccccc1n1cc(C(C)(C)C(C)(C)c3cn4c5ccccc5c5nc(C)c[c-]c5c4n3)nc21.Cc1c[c-]c2c(n1)c1ccccc1n1cc(CCc3cn4c5ccccc5c5nc(C)c[c-]c5c4n3)nc21.Cc1cccc(C)c1-c1c[c-]c2c(n1)c1cccc3c1n1c(c(C(C)(C)C(C)(C)c4nc5c6[c-]cc(-c7c(C)cccc7C)nc6c6cccc7c6n5c4C(C)(C)C7(C)C)nc21)C(C)(C)C3(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159838120?
The InChIKey is UBWHJNYXKFIKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N6.C52H58N6.C48H50N6.C36H30N6.C32H22N6.5Pt/c1-33-21-17-22-34(2)45(33)43-31-29-39-47(63-43)37-25-19-27-41-49(37)67-53(61(13,14)57(41,5)6)51(65-55(39)67)59(9,10)60(11,12)52-54-62(15,16)58(7,8)42-28-20-26-38-48-40(56(66-52)68(54)50(38)42)30-32-44(64-48)46-35(3)23-18-24-36(46)4;1-27(2)35-25-23-31-37(53-35)29-19-17-21-33-39(29)57-43(51(13,14)47(33,5)6)41(55-45(31)57)49(9,10)50(11,12)42-44-52(15,16)48(7,8)34-22-18-20-30-38-32(24-26-36(54-38)28(3)4)46(56-42)58(44)40(30)34;1-25-21-23-29-33(49-25)27-17-15-19-31-35(27)53-39(47(11,12)43(31,3)4)37(51-41(29)53)45(7,8)46(9,10)38-40-48(13,14)44(5,6)32-20-16-18-28-34-30(24-22-26(2)50-34)42(52-38)54(40)36(28)32;1-21-15-17-25-31(37-21)23-11-7-9-13-27(23)41-19-29(39-33(25)41)35(3,4)36(5,6)30-20-42-28-14-10-8-12-24(28)32-26(34(42)40-30)18-16-22(2)38-32;1-19-11-15-25-29(33-19)23-7-3-5-9-27(23)37-17-21(35-31(25)37)13-14-22-18-38-28-10-6-4-8-24(28)30-26(32(38)36-22)16-12-20(2)34-30;;;;;/h17-28,31-32H,1-16H3;17-22,25-28H,1-16H3;15-22H,1-14H3;7-16,19-20H,1-6H3;3-12,17-18H,13-14H2,1-2H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 159838120?
CID 159838120 has a molecular weight of 4381.91 g/mol, XLogP of 52.80, 19 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159838120 is sourced from PubChem (CID 159838120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).