CID 161031237

C228H156N20O4Pd4 — CID 161031237

IUPAC—

SMILESCc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cncnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3nccnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1ccc(-c2c(C)cccc2C)c2c1c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.[Pd+2].[Pd+2].[Pd+2].[Pd+2]

InChIInChI=1S/C70H52N4O.C54H36N4O.2C52H34N6O.4Pd/c1-39-17-13-18-40(2)63(39)47-33-53-51-31-29-49(37-55(51)69-71-59-25-9-11-27-61(59)73(69)67(53)57(35-47)65-43(5)21-15-22-44(65)6)75-50-30-32-52-54-34-48(64-41(3)19-14-20-42(64)4)36-58(66-45(7)23-16-24-46(66)8)68(54)74-62-28-12-10-26-60(62)72-70(74)56(52)38-50;1-31-13-11-14-32(2)49(31)40-27-28-41(50-33(3)15-12-16-34(50)4)52-51(40)39-26-24-36(30-43(39)54-56-45-19-7-10-22-48(45)58(52)54)59-35-23-25-37-38-17-5-8-20-46(38)57-47-21-9-6-18-44(47)55-53(57)42(37)29-35;1-29-11-9-12-30(2)47(29)33-23-38-36-21-19-34(59-35-20-22-37-40(26-35)52-56-44-16-6-8-18-46(44)58(52)50-42(37)27-53-28-54-50)25-39(36)51-55-43-15-5-7-17-45(43)57(51)49(38)41(24-33)48-31(3)13-10-14-32(48)4;1-29-11-9-12-30(2)46(29)33-25-38-36-21-19-34(59-35-20-22-37-40(28-35)51-56-43-16-6-8-18-45(43)58(51)52-48(37)53-23-24-54-52)27-39(36)50-55-42-15-5-7-17-44(42)57(50)49(38)41(26-33)47-31(3)13-10-14-32(47)4;;;;/h9-36H,1-8H3;5-28H,1-4H3;5-24,27-28H,1-4H3;5-26H,1-4H3;;;;/q4*-2;4*+2

InChIKeySHJVZQOYHJJPRH-UHFFFAOYSA-N

MW3665.57 g/mol

LogP57.58

Rot. Bonds18

About CID 161031237

CID 161031237 (PubChem CID 161031237) has the molecular formula C228H156N20O4Pd4 and a molecular weight of 3665.57 g/mol.

Molecular Properties

Compound Name	CID 161031237
PubChem CID	161031237
Molecular Formula	C228H156N20O4Pd4
Molecular Weight	3665.57 g/mol
Exact Mass	3660.88
IUPAC Name	—
SMILES	Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cncnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3nccnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1ccc(-c2c(C)cccc2C)c2c1c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChI	InChI=1S/C70H52N4O.C54H36N4O.2C52H34N6O.4Pd/c1-39-17-13-18-40(2)63(39)47-33-53-51-31-29-49(37-55(51)69-71-59-25-9-11-27-61(59)73(69)67(53)57(35-47)65-43(5)21-15-22-44(65)6)75-50-30-32-52-54-34-48(64-41(3)19-14-20-42(64)4)36-58(66-45(7)23-16-24-46(66)8)68(54)74-62-28-12-10-26-60(62)72-70(74)56(52)38-50;1-31-13-11-14-32(2)49(31)40-27-28-41(50-33(3)15-12-16-34(50)4)52-51(40)39-26-24-36(30-43(39)54-56-45-19-7-10-22-48(45)58(52)54)59-35-23-25-37-38-17-5-8-20-46(38)57-47-21-9-6-18-44(47)55-53(57)42(37)29-35;1-29-11-9-12-30(2)47(29)33-23-38-36-21-19-34(59-35-20-22-37-40(26-35)52-56-44-16-6-8-18-46(44)58(52)50-42(37)27-53-28-54-50)25-39(36)51-55-43-15-5-7-17-45(43)57(51)49(38)41(24-33)48-31(3)13-10-14-32(48)4;1-29-11-9-12-30(2)46(29)33-25-38-36-21-19-34(59-35-20-22-37-40(28-35)51-56-43-16-6-8-18-45(43)58(51)52-48(37)53-23-24-54-52)27-39(36)50-55-42-15-5-7-17-44(42)57(50)49(38)41(26-33)47-31(3)13-10-14-32(47)4;;;;/h9-36H,1-8H3;5-28H,1-4H3;5-24,27-28H,1-4H3;5-26H,1-4H3;;;;/q4-2;4+2
InChIKey	SHJVZQOYHJJPRH-UHFFFAOYSA-N
XLogP	57.58
TPSA	226.88 Å²
H-Bond Donors
H-Bond Acceptors	24
Rotatable Bonds	18
Heavy Atoms	256
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3665.57
LogP ≤ 5	57.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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 161031237?

The IUPAC name of CID 161031237 (CID 161031237) is not available.

What is the SMILES notation for CID 161031237?

The canonical SMILES for CID 161031237 is Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cncnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3nccnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1ccc(-c2c(C)cccc2C)c2c1c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.[Pd+2].[Pd+2].[Pd+2].[Pd+2].

What is the InChIKey of CID 161031237?

The InChIKey is SHJVZQOYHJJPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52N4O.C54H36N4O.2C52H34N6O.4Pd/c1-39-17-13-18-40(2)63(39)47-33-53-51-31-29-49(37-55(51)69-71-59-25-9-11-27-61(59)73(69)67(53)57(35-47)65-43(5)21-15-22-44(65)6)75-50-30-32-52-54-34-48(64-41(3)19-14-20-42(64)4)36-58(66-45(7)23-16-24-46(66)8)68(54)74-62-28-12-10-26-60(62)72-70(74)56(52)38-50;1-31-13-11-14-32(2)49(31)40-27-28-41(50-33(3)15-12-16-34(50)4)52-51(40)39-26-24-36(30-43(39)54-56-45-19-7-10-22-48(45)58(52)54)59-35-23-25-37-38-17-5-8-20-46(38)57-47-21-9-6-18-44(47)55-53(57)42(37)29-35;1-29-11-9-12-30(2)47(29)33-23-38-36-21-19-34(59-35-20-22-37-40(26-35)52-56-44-16-6-8-18-46(44)58(52)50-42(37)27-53-28-54-50)25-39(36)51-55-43-15-5-7-17-45(43)57(51)49(38)41(24-33)48-31(3)13-10-14-32(48)4;1-29-11-9-12-30(2)46(29)33-25-38-36-21-19-34(59-35-20-22-37-40(28-35)51-56-43-16-6-8-18-45(43)58(51)52-48(37)53-23-24-54-52)27-39(36)50-55-42-15-5-7-17-44(42)57(50)49(38)41(26-33)47-31(3)13-10-14-32(47)4;;;;/h9-36H,1-8H3;5-28H,1-4H3;5-24,27-28H,1-4H3;5-26H,1-4H3;;;;/q4*-2;4*+2.

What are the key properties of CID 161031237?

CID 161031237 has a molecular weight of 3665.57 g/mol, XLogP of 57.58, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161031237 is sourced from PubChem (CID 161031237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Structure

Quick Facts

FormulaC228H156N20O4Pd4

Weight3665.57

LogP57.58

TPSA226.88

SMILES

Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3cncnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1cc(-c2c(C)cccc2C)c2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3nccnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.Cc1cccc(C)c1-c1ccc(-c2c(C)cccc2C)c2c1c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n12.[Pd+2].[Pd+2].[Pd+2].[Pd+2]