CID 162078908

C167H114Br4N16O3Pt2 — CID 162078908

IUPAC—
SMILESBrc1cccc(-n2c3ccccc3c3cccnc32)c1.Brc1cccc(Br)c1.CC1(C)c2ccccc2C2c3cc(Br)ccc3-c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5c6ccccc6c6cccnc65)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5c6ccccc6c6cccnc65)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4cccc(-n5c6ccccc6c6cccnc65)c4)ccc3c3cccc1c32.[Pt+2].[Pt+2].c1ccc2c(c1)[nH]c1ncccc12
InChIInChI=1S/C37H26N4O.2C37H24N4O.C22H17Br.C17H11BrN2.C11H8N2.C6H4Br2.2Pt/c3*1-37(2)30-14-6-12-28-27-18-17-25(22-33(27)41(34(28)30)36-31(37)15-8-20-39-36)42-24-10-5-9-23(21-24)40-32-16-4-3-11-26(32)29-13-7-19-38-35(29)40;1-22(2)18-8-4-3-6-16(18)20-17-12-13(23)10-11-14(17)15-7-5-9-19(22)21(15)20;18-12-5-3-6-13(11-12)20-16-9-2-1-7-14(16)15-8-4-10-19-17(15)20;1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10;7-5-2-1-3-6(8)4-5;;/h3-22H,1-2H3;2*3-20H,1-2H3;3-12,20H,1-2H3;1-11H;1-7H,(H,12,13);1-4H;;/q;2*-2;;;;;2*+2
InChIKeyHMJVCUCJPAQNNZ-UHFFFAOYSA-N
MW3102.63 g/mol
LogP43.62
Rot. Bonds10

About CID 162078908

CID 162078908 (PubChem CID 162078908) has the molecular formula C167H114Br4N16O3Pt2 and a molecular weight of 3102.63 g/mol.

Molecular Properties

Compound NameCID 162078908
PubChem CID162078908
Molecular FormulaC167H114Br4N16O3Pt2
Molecular Weight3102.63 g/mol
Exact Mass3096.53
IUPAC Name—
SMILESBrc1cccc(-n2c3ccccc3c3cccnc32)c1.Brc1cccc(Br)c1.CC1(C)c2ccccc2C2c3cc(Br)ccc3-c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5c6ccccc6c6cccnc65)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5c6ccccc6c6cccnc65)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4cccc(-n5c6ccccc6c6cccnc65)c4)ccc3c3cccc1c32.[Pt+2].[Pt+2].c1ccc2c(c1)[nH]c1ncccc12
InChIInChI=1S/C37H26N4O.2C37H24N4O.C22H17Br.C17H11BrN2.C11H8N2.C6H4Br2.2Pt/c3*1-37(2)30-14-6-12-28-27-18-17-25(22-33(27)41(34(28)30)36-31(37)15-8-20-39-36)42-24-10-5-9-23(21-24)40-32-16-4-3-11-26(32)29-13-7-19-38-35(29)40;1-22(2)18-8-4-3-6-16(18)20-17-12-13(23)10-11-14(17)15-7-5-9-19(22)21(15)20;18-12-5-3-6-13(11-12)20-16-9-2-1-7-14(16)15-8-4-10-19-17(15)20;1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10;7-5-2-1-3-6(8)4-5;;/h3-22H,1-2H3;2*3-20H,1-2H3;3-12,20H,1-2H3;1-11H;1-7H,(H,12,13);1-4H;;/q;2*-2;;;;;2*+2
InChIKeyHMJVCUCJPAQNNZ-UHFFFAOYSA-N
XLogP43.62
TPSA181.11 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003102.63
LogP ≤ 543.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162078908?
The IUPAC name of CID 162078908 (CID 162078908) is not available.
What is the SMILES notation for CID 162078908?
The canonical SMILES for CID 162078908 is Brc1cccc(-n2c3ccccc3c3cccnc32)c1.Brc1cccc(Br)c1.CC1(C)c2ccccc2C2c3cc(Br)ccc3-c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5c6ccccc6c6cccnc65)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(-n5c6ccccc6c6cccnc65)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4cccc(-n5c6ccccc6c6cccnc65)c4)ccc3c3cccc1c32.[Pt+2].[Pt+2].c1ccc2c(c1)[nH]c1ncccc12.
What is the InChIKey of CID 162078908?
The InChIKey is HMJVCUCJPAQNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4O.2C37H24N4O.C22H17Br.C17H11BrN2.C11H8N2.C6H4Br2.2Pt/c3*1-37(2)30-14-6-12-28-27-18-17-25(22-33(27)41(34(28)30)36-31(37)15-8-20-39-36)42-24-10-5-9-23(21-24)40-32-16-4-3-11-26(32)29-13-7-19-38-35(29)40;1-22(2)18-8-4-3-6-16(18)20-17-12-13(23)10-11-14(17)15-7-5-9-19(22)21(15)20;18-12-5-3-6-13(11-12)20-16-9-2-1-7-14(16)15-8-4-10-19-17(15)20;1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10;7-5-2-1-3-6(8)4-5;;/h3-22H,1-2H3;2*3-20H,1-2H3;3-12,20H,1-2H3;1-11H;1-7H,(H,12,13);1-4H;;/q;2*-2;;;;;2*+2.
What are the key properties of CID 162078908?
CID 162078908 has a molecular weight of 3102.63 g/mol, XLogP of 43.62, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162078908 is sourced from PubChem (CID 162078908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).