CID 160709775

C205H137N11Pt4 — CID 160709775

IUPAC—

SMILESCC(C)(C)c1ccnc(-c2[c-]c(C3(c4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)c4ccccc4-c4ccccc43)ccc2)c1.CC(C)(C)c1ccnc(-c2[c-]c(C3(c4[c-]c5c(cc4)c4ncccc4n4c6ccccc6nc54)c4ccccc4-c4ccccc43)ccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(C2(c3[c-]c(-c4cc(-c5ccccc5)ccn4)c(-c4ccccc4)cc3)c3ccccc3-c3ccccc32)ccc(-c2ccccc2)c1-c1cc(-c2ccccc2)ccn1.[c-]1c(C2(c3[c-]c(-c4cc(-c5ccccc5)ccn4)c(-c4ccccc4)cc3)c3ccccc3-c3ccccc32)ccc(-c2ccccc2)c1-c1ccccn1

InChIInChI=1S/C59H38N2.C53H34N2.C47H33N3.C46H32N4.4Pt/c1-5-17-41(18-6-1)45-33-35-60-57(37-45)53-39-47(29-31-49(53)43-21-9-3-10-22-43)59(55-27-15-13-25-51(55)52-26-14-16-28-56(52)59)48-30-32-50(44-23-11-4-12-24-44)54(40-48)58-38-46(34-36-61-58)42-19-7-2-8-20-42;1-4-16-37(17-5-1)40-31-33-55-52(34-40)48-36-42(28-30-44(48)39-20-8-3-9-21-39)53(49-24-12-10-22-45(49)46-23-11-13-25-50(46)53)41-27-29-43(38-18-6-2-7-19-38)47(35-41)51-26-14-15-32-54-51;1-46(2,3)31-25-26-48-42(29-31)30-13-12-14-32(27-30)47(39-18-7-4-15-35(39)36-16-5-8-19-40(36)47)33-23-24-34-37-17-6-10-21-43(37)50-44-22-11-9-20-41(44)49-45(50)38(34)28-33;1-45(2,3)30-23-25-47-40(28-30)29-12-10-13-31(26-29)46(37-16-6-4-14-33(37)34-15-5-7-17-38(34)46)32-21-22-35-36(27-32)44-49-39-18-8-9-19-41(39)50(44)42-20-11-24-48-43(35)42;;;;/h1-38H;1-34H;4-26,29H,1-3H3;4-25,28H,1-3H3;;;;/q4*-2;4*+2

InChIKeyMCBOHONRPNFRDY-UHFFFAOYSA-N

MW3534.74 g/mol

LogP48.84

Rot. Bonds21

About CID 160709775

CID 160709775 (PubChem CID 160709775) has the molecular formula C205H137N11Pt4 and a molecular weight of 3534.74 g/mol.

Molecular Properties

Compound Name	CID 160709775
PubChem CID	160709775
Molecular Formula	C205H137N11Pt4
Molecular Weight	3534.74 g/mol
Exact Mass	3531.97
IUPAC Name	—
SMILES	CC(C)(C)c1ccnc(-c2[c-]c(C3(c4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)c4ccccc4-c4ccccc43)ccc2)c1.CC(C)(C)c1ccnc(-c2[c-]c(C3(c4[c-]c5c(cc4)c4ncccc4n4c6ccccc6nc54)c4ccccc4-c4ccccc43)ccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(C2(c3[c-]c(-c4cc(-c5ccccc5)ccn4)c(-c4ccccc4)cc3)c3ccccc3-c3ccccc32)ccc(-c2ccccc2)c1-c1cc(-c2ccccc2)ccn1.[c-]1c(C2(c3[c-]c(-c4cc(-c5ccccc5)ccn4)c(-c4ccccc4)cc3)c3ccccc3-c3ccccc32)ccc(-c2ccccc2)c1-c1ccccn1
InChI	InChI=1S/C59H38N2.C53H34N2.C47H33N3.C46H32N4.4Pt/c1-5-17-41(18-6-1)45-33-35-60-57(37-45)53-39-47(29-31-49(53)43-21-9-3-10-22-43)59(55-27-15-13-25-51(55)52-26-14-16-28-56(52)59)48-30-32-50(44-23-11-4-12-24-44)54(40-48)58-38-46(34-36-61-58)42-19-7-2-8-20-42;1-4-16-37(17-5-1)40-31-33-55-52(34-40)48-36-42(28-30-44(48)39-20-8-3-9-21-39)53(49-24-12-10-22-45(49)46-23-11-13-25-50(46)53)41-27-29-43(38-18-6-2-7-19-38)47(35-41)51-26-14-15-32-54-51;1-46(2,3)31-25-26-48-42(29-31)30-13-12-14-32(27-30)47(39-18-7-4-15-35(39)36-16-5-8-19-40(36)47)33-23-24-34-37-17-6-10-21-43(37)50-44-22-11-9-20-41(44)49-45(50)38(34)28-33;1-45(2,3)30-23-25-47-40(28-30)29-12-10-13-31(26-29)46(37-16-6-4-14-33(37)34-15-5-7-17-38(34)46)32-21-22-35-36(27-32)44-49-39-18-8-9-19-41(39)50(44)42-20-11-24-48-43(35)42;;;;/h1-38H;1-34H;4-26,29H,1-3H3;4-25,28H,1-3H3;;;;/q4-2;4+2
InChIKey	MCBOHONRPNFRDY-UHFFFAOYSA-N
XLogP	48.84
TPSA	124.83 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	21
Heavy Atoms	220
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3534.74
LogP ≤ 5	48.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 160709775?

The IUPAC name of CID 160709775 (CID 160709775) is not available.

What is the SMILES notation for CID 160709775?

The canonical SMILES for CID 160709775 is CC(C)(C)c1ccnc(-c2[c-]c(C3(c4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)c4ccccc4-c4ccccc43)ccc2)c1.CC(C)(C)c1ccnc(-c2[c-]c(C3(c4[c-]c5c(cc4)c4ncccc4n4c6ccccc6nc54)c4ccccc4-c4ccccc43)ccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(C2(c3[c-]c(-c4cc(-c5ccccc5)ccn4)c(-c4ccccc4)cc3)c3ccccc3-c3ccccc32)ccc(-c2ccccc2)c1-c1cc(-c2ccccc2)ccn1.[c-]1c(C2(c3[c-]c(-c4cc(-c5ccccc5)ccn4)c(-c4ccccc4)cc3)c3ccccc3-c3ccccc32)ccc(-c2ccccc2)c1-c1ccccn1.

What is the InChIKey of CID 160709775?

The InChIKey is MCBOHONRPNFRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2.C53H34N2.C47H33N3.C46H32N4.4Pt/c1-5-17-41(18-6-1)45-33-35-60-57(37-45)53-39-47(29-31-49(53)43-21-9-3-10-22-43)59(55-27-15-13-25-51(55)52-26-14-16-28-56(52)59)48-30-32-50(44-23-11-4-12-24-44)54(40-48)58-38-46(34-36-61-58)42-19-7-2-8-20-42;1-4-16-37(17-5-1)40-31-33-55-52(34-40)48-36-42(28-30-44(48)39-20-8-3-9-21-39)53(49-24-12-10-22-45(49)46-23-11-13-25-50(46)53)41-27-29-43(38-18-6-2-7-19-38)47(35-41)51-26-14-15-32-54-51;1-46(2,3)31-25-26-48-42(29-31)30-13-12-14-32(27-30)47(39-18-7-4-15-35(39)36-16-5-8-19-40(36)47)33-23-24-34-37-17-6-10-21-43(37)50-44-22-11-9-20-41(44)49-45(50)38(34)28-33;1-45(2,3)30-23-25-47-40(28-30)29-12-10-13-31(26-29)46(37-16-6-4-14-33(37)34-15-5-7-17-38(34)46)32-21-22-35-36(27-32)44-49-39-18-8-9-19-41(39)50(44)42-20-11-24-48-43(35)42;;;;/h1-38H;1-34H;4-26,29H,1-3H3;4-25,28H,1-3H3;;;;/q4*-2;4*+2.

What are the key properties of CID 160709775?

CID 160709775 has a molecular weight of 3534.74 g/mol, XLogP of 48.84, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160709775 is sourced from PubChem (CID 160709775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).