CID 163863394

C287H176Br2F3N33O8PtS — CID 163863394

IUPAC—
SMILESBrc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.Brc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.O=S(=O)(Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1)C(F)(F)F.Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2c(-c4ccccc4)c(-c4ccccc4)nc32)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1ncccc21.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccnc7n7c(-c8ccccc8)c(-c8ccccc8)nc7c6c5)ccc4c4cccnc4n3c2-c2ccccc2)cc1.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccnc7n7c(-c8ccccc8)c(-c8ccccc8)nc7c6c5)ccc4c4cccnc4n3c2-c2ccccc2)cc1
InChIInChI=1S/2C52H32N6O.C52H30N6O.C27H16F3N3O3S.2C26H16BrN3.2C26H17N3O.Pt/c3*1-5-15-33(16-6-1)45-47(35-19-9-3-10-20-35)57-49-41(23-13-29-53-49)39-27-25-37(31-43(39)51(57)55-45)59-38-26-28-40-42-24-14-30-54-50(42)58-48(36-21-11-4-12-22-36)46(34-17-7-2-8-18-34)56-52(58)44(40)32-38;28-27(29,30)37(34,35)36-19-13-14-20-21-12-7-15-31-25(21)33-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)32-26(33)22(20)16-19;2*27-19-13-14-20-21-12-7-15-28-25(21)30-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)29-26(30)22(20)16-19;2*30-19-13-14-20-21-12-7-15-27-25(21)29-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)28-26(29)22(20)16-19;/h2*1-32H;1-30H;1-16H;2*1-16H;2*1-16,30H;/q;;-2;;;;;;+2
InChIKeyGYYVQINCWSMYKU-UHFFFAOYSA-N
MW4658.73 g/mol
LogP71.15
Rot. Bonds30

About CID 163863394

CID 163863394 (PubChem CID 163863394) has the molecular formula C287H176Br2F3N33O8PtS and a molecular weight of 4658.73 g/mol.

Molecular Properties

Compound NameCID 163863394
PubChem CID163863394
Molecular FormulaC287H176Br2F3N33O8PtS
Molecular Weight4658.73 g/mol
Exact Mass4653.21
IUPAC Name—
SMILESBrc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.Brc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.O=S(=O)(Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1)C(F)(F)F.Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2c(-c4ccccc4)c(-c4ccccc4)nc32)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1ncccc21.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccnc7n7c(-c8ccccc8)c(-c8ccccc8)nc7c6c5)ccc4c4cccnc4n3c2-c2ccccc2)cc1.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccnc7n7c(-c8ccccc8)c(-c8ccccc8)nc7c6c5)ccc4c4cccnc4n3c2-c2ccccc2)cc1
InChIInChI=1S/2C52H32N6O.C52H30N6O.C27H16F3N3O3S.2C26H16BrN3.2C26H17N3O.Pt/c3*1-5-15-33(16-6-1)45-47(35-19-9-3-10-20-35)57-49-41(23-13-29-53-49)39-27-25-37(31-43(39)51(57)55-45)59-38-26-28-40-42-24-14-30-54-50(42)58-48(36-21-11-4-12-22-36)46(34-17-7-2-8-18-34)56-52(58)44(40)32-38;28-27(29,30)37(34,35)36-19-13-14-20-21-12-7-15-31-25(21)33-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)32-26(33)22(20)16-19;2*27-19-13-14-20-21-12-7-15-28-25(21)30-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)29-26(30)22(20)16-19;2*30-19-13-14-20-21-12-7-15-27-25(21)29-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)28-26(29)22(20)16-19;/h2*1-32H;1-30H;1-16H;2*1-16H;2*1-16,30H;/q;;-2;;;;;;+2
InChIKeyGYYVQINCWSMYKU-UHFFFAOYSA-N
XLogP71.15
TPSA443.61 Ų
H-Bond Donors2
H-Bond Acceptors41
Rotatable Bonds30
Heavy Atoms335
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004658.73
LogP ≤ 571.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1041

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Frequently Asked Questions

What is the IUPAC name of CID 163863394?
The IUPAC name of CID 163863394 (CID 163863394) is not available.
What is the SMILES notation for CID 163863394?
The canonical SMILES for CID 163863394 is Brc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.Brc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.O=S(=O)(Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1)C(F)(F)F.Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1.[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2c(-c4ccccc4)c(-c4ccccc4)nc32)ccc2c1c1nc(-c3ccccc3)c(-c3ccccc3)n1c1ncccc21.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccnc7n7c(-c8ccccc8)c(-c8ccccc8)nc7c6c5)ccc4c4cccnc4n3c2-c2ccccc2)cc1.c1ccc(-c2nc3c4cc(Oc5ccc6c7cccnc7n7c(-c8ccccc8)c(-c8ccccc8)nc7c6c5)ccc4c4cccnc4n3c2-c2ccccc2)cc1.
What is the InChIKey of CID 163863394?
The InChIKey is GYYVQINCWSMYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H32N6O.C52H30N6O.C27H16F3N3O3S.2C26H16BrN3.2C26H17N3O.Pt/c3*1-5-15-33(16-6-1)45-47(35-19-9-3-10-20-35)57-49-41(23-13-29-53-49)39-27-25-37(31-43(39)51(57)55-45)59-38-26-28-40-42-24-14-30-54-50(42)58-48(36-21-11-4-12-22-36)46(34-17-7-2-8-18-34)56-52(58)44(40)32-38;28-27(29,30)37(34,35)36-19-13-14-20-21-12-7-15-31-25(21)33-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)32-26(33)22(20)16-19;2*27-19-13-14-20-21-12-7-15-28-25(21)30-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)29-26(30)22(20)16-19;2*30-19-13-14-20-21-12-7-15-27-25(21)29-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)28-26(29)22(20)16-19;/h2*1-32H;1-30H;1-16H;2*1-16H;2*1-16,30H;/q;;-2;;;;;;+2.
What are the key properties of CID 163863394?
CID 163863394 has a molecular weight of 4658.73 g/mol, XLogP of 71.15, 30 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163863394 is sourced from PubChem (CID 163863394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).