CID 159520218

C176H158N18Pt3 — CID 159520218

IUPAC—

SMILESCC(C)(C)c1ccc2nc3n(-c4[c-]c5c(cc4)c4ccccc4n5-c4[c-]c5c(cc4)C(C)(C)C(C)(C)c4c(-c6ccccc6)cnn4-5)c4ccc(C(C)(C)C)cc4n3c2c1.CC(C)c1cc(C(C)C)c(-c2ccc3nc4n(-c5[c-]c6c(cc5)c5ccccc5n6-c5[c-]c6c(cc5)c5cccc7c5c5c(cnn65)C(C)(C)C7(C)C)c5ccc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc5n4c3c2)c(C(C)C)c1.CC1(C)c2cccc3c4ccc(-n5c6[c-]c(-n7c8ccccc8n8c9ccccc9nc78)ccc6c6ccccc65)[c-]c4c4ncc(n4c23)C1(C)C.[Pt+2].[Pt+2].[Pt+2]

InChIInChI=1S/C76H76N6.C54H50N6.C46H32N6.3Pt/c1-41(2)49-32-57(43(5)6)70(58(33-49)44(7)8)47-24-30-63-68(36-47)81-69-37-48(71-59(45(9)10)34-50(42(3)4)35-60(71)46(11)12)25-31-65(69)80(74(81)78-63)52-27-28-54-53-20-17-18-23-64(53)79(66(54)38-52)51-26-29-55-56-21-19-22-61-72(56)73-62(76(15,16)75(61,13)14)40-77-82(73)67(55)39-51;1-51(2,3)34-20-26-42-47(28-34)59-48-29-35(52(4,5)6)21-27-44(48)58(50(59)56-42)37-22-24-39-38-18-14-15-19-43(38)57(45(39)30-37)36-23-25-41-46(31-36)60-49(54(9,10)53(41,7)8)40(32-55-60)33-16-12-11-13-17-33;1-45(2)34-14-11-13-32-29-22-20-27(24-33(29)43-47-26-41(46(45,3)4)52(43)42(32)34)49-36-16-7-5-12-30(36)31-23-21-28(25-40(31)49)50-38-18-9-10-19-39(38)51-37-17-8-6-15-35(37)48-44(50)51;;;/h17-37,40-46H,1-16H3;11-29,32H,1-10H3;5-23,26H,1-4H3;;;/q3*-2;3*+2

InChIKeyPMIZNZXYJHHFJA-UHFFFAOYSA-N

MW3110.56 g/mol

LogP44.52

Rot. Bonds15

About CID 159520218

CID 159520218 (PubChem CID 159520218) has the molecular formula C176H158N18Pt3 and a molecular weight of 3110.56 g/mol.

Molecular Properties

Compound Name	CID 159520218
PubChem CID	159520218
Molecular Formula	C176H158N18Pt3
Molecular Weight	3110.56 g/mol
Exact Mass	3108.19
IUPAC Name	—
SMILES	CC(C)(C)c1ccc2nc3n(-c4[c-]c5c(cc4)c4ccccc4n5-c4[c-]c5c(cc4)C(C)(C)C(C)(C)c4c(-c6ccccc6)cnn4-5)c4ccc(C(C)(C)C)cc4n3c2c1.CC(C)c1cc(C(C)C)c(-c2ccc3nc4n(-c5[c-]c6c(cc5)c5ccccc5n6-c5[c-]c6c(cc5)c5cccc7c5c5c(cnn65)C(C)(C)C7(C)C)c5ccc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc5n4c3c2)c(C(C)C)c1.CC1(C)c2cccc3c4ccc(-n5c6[c-]c(-n7c8ccccc8n8c9ccccc9nc78)ccc6c6ccccc65)[c-]c4c4ncc(n4c23)C1(C)C.[Pt+2].[Pt+2].[Pt+2]
InChI	InChI=1S/C76H76N6.C54H50N6.C46H32N6.3Pt/c1-41(2)49-32-57(43(5)6)70(58(33-49)44(7)8)47-24-30-63-68(36-47)81-69-37-48(71-59(45(9)10)34-50(42(3)4)35-60(71)46(11)12)25-31-65(69)80(74(81)78-63)52-27-28-54-53-20-17-18-23-64(53)79(66(54)38-52)51-26-29-55-56-21-19-22-61-72(56)73-62(76(15,16)75(61,13)14)40-77-82(73)67(55)39-51;1-51(2,3)34-20-26-42-47(28-34)59-48-29-35(52(4,5)6)21-27-44(48)58(50(59)56-42)37-22-24-39-38-18-14-15-19-43(38)57(45(39)30-37)36-23-25-41-46(31-36)60-49(54(9,10)53(41,7)8)40(32-55-60)33-16-12-11-13-17-33;1-45(2)34-14-11-13-32-29-22-20-27(24-33(29)43-47-26-41(46(45,3)4)52(43)42(32)34)49-36-16-7-5-12-30(36)31-23-21-28(25-40(31)49)50-38-18-9-10-19-39(38)51-37-17-8-6-15-35(37)48-44(50)51;;;/h17-37,40-46H,1-16H3;11-29,32H,1-10H3;5-23,26H,1-4H3;;;/q3-2;3+2
InChIKey	PMIZNZXYJHHFJA-UHFFFAOYSA-N
XLogP	44.52
TPSA	133.90 Å²
H-Bond Donors
H-Bond Acceptors	18
Rotatable Bonds	15
Heavy Atoms	197
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3110.56
LogP ≤ 5	44.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159520218?

The IUPAC name of CID 159520218 (CID 159520218) is not available.

What is the SMILES notation for CID 159520218?

The canonical SMILES for CID 159520218 is CC(C)(C)c1ccc2nc3n(-c4[c-]c5c(cc4)c4ccccc4n5-c4[c-]c5c(cc4)C(C)(C)C(C)(C)c4c(-c6ccccc6)cnn4-5)c4ccc(C(C)(C)C)cc4n3c2c1.CC(C)c1cc(C(C)C)c(-c2ccc3nc4n(-c5[c-]c6c(cc5)c5ccccc5n6-c5[c-]c6c(cc5)c5cccc7c5c5c(cnn65)C(C)(C)C7(C)C)c5ccc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc5n4c3c2)c(C(C)C)c1.CC1(C)c2cccc3c4ccc(-n5c6[c-]c(-n7c8ccccc8n8c9ccccc9nc78)ccc6c6ccccc65)[c-]c4c4ncc(n4c23)C1(C)C.[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 159520218?

The InChIKey is PMIZNZXYJHHFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H76N6.C54H50N6.C46H32N6.3Pt/c1-41(2)49-32-57(43(5)6)70(58(33-49)44(7)8)47-24-30-63-68(36-47)81-69-37-48(71-59(45(9)10)34-50(42(3)4)35-60(71)46(11)12)25-31-65(69)80(74(81)78-63)52-27-28-54-53-20-17-18-23-64(53)79(66(54)38-52)51-26-29-55-56-21-19-22-61-72(56)73-62(76(15,16)75(61,13)14)40-77-82(73)67(55)39-51;1-51(2,3)34-20-26-42-47(28-34)59-48-29-35(52(4,5)6)21-27-44(48)58(50(59)56-42)37-22-24-39-38-18-14-15-19-43(38)57(45(39)30-37)36-23-25-41-46(31-36)60-49(54(9,10)53(41,7)8)40(32-55-60)33-16-12-11-13-17-33;1-45(2)34-14-11-13-32-29-22-20-27(24-33(29)43-47-26-41(46(45,3)4)52(43)42(32)34)49-36-16-7-5-12-30(36)31-23-21-28(25-40(31)49)50-38-18-9-10-19-39(38)51-37-17-8-6-15-35(37)48-44(50)51;;;/h17-37,40-46H,1-16H3;11-29,32H,1-10H3;5-23,26H,1-4H3;;;/q3*-2;3*+2.

What are the key properties of CID 159520218?

CID 159520218 has a molecular weight of 3110.56 g/mol, XLogP of 44.52, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159520218 is sourced from PubChem (CID 159520218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).