CID 158886758

C162H170N18Pt3 — CID 158886758

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.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]
InChIInChI=1S/C62H62N6.C52H58N6.C48H50N6.3Pt/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;;;/h17-28,31-32H,1-16H3;17-22,25-28H,1-16H3;15-22H,1-14H3;;;/q3*-2;3*+2
InChIKeyNWVYIMIVTNHPDA-UHFFFAOYSA-N
MW2954.50 g/mol
LogP38.56
Rot. Bonds13

About CID 158886758

CID 158886758 (PubChem CID 158886758) has the molecular formula C162H170N18Pt3 and a molecular weight of 2954.50 g/mol.

Molecular Properties

Compound NameCID 158886758
PubChem CID158886758
Molecular FormulaC162H170N18Pt3
Molecular Weight2954.50 g/mol
Exact Mass2952.28
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.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]
InChIInChI=1S/C62H62N6.C52H58N6.C48H50N6.3Pt/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;;;/h17-28,31-32H,1-16H3;17-22,25-28H,1-16H3;15-22H,1-14H3;;;/q3*-2;3*+2
InChIKeyNWVYIMIVTNHPDA-UHFFFAOYSA-N
XLogP38.56
TPSA181.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002954.50
LogP ≤ 538.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158886758?
The IUPAC name of CID 158886758 (CID 158886758) is not available.
What is the SMILES notation for CID 158886758?
The canonical SMILES for CID 158886758 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.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].
What is the InChIKey of CID 158886758?
The InChIKey is NWVYIMIVTNHPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N6.C52H58N6.C48H50N6.3Pt/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;;;/h17-28,31-32H,1-16H3;17-22,25-28H,1-16H3;15-22H,1-14H3;;;/q3*-2;3*+2.
What are the key properties of CID 158886758?
CID 158886758 has a molecular weight of 2954.50 g/mol, XLogP of 38.56, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158886758 is sourced from PubChem (CID 158886758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).