CID 157096944

C247H184Br3N27Pt2 — CID 157096944

IUPAC—
SMILESBrc1cccc(-n2c3ccccc3c3cccnc32)c1.Brc1cccc(Br)c1.CC1(C)c2cc3c4cccc5c4n(c3[c-]c2N(c2[c-]c(-n3c4ccccc4c4cccnc43)ccc2)c2ccccc21)-c1ncccc1C5(C)C.CC1(C)c2cc3c4cccc5c4n(c3[c-]c2N(c2[c-]c(-n3c4ccccc4c4cccnc43)ccc2)c2ccccc21)-c1ncccc1C5(C)C.CC1(C)c2ccccc2N(c2cccc(-n3c4ccccc4c4cccnc43)c2)c2cc3c(cc21)c1cccc2c1n3-c1ncccc1C2(C)C.CC1(C)c2ccccc2N(c2cccc(-n3c4ccccc4c4cccnc43)c2)c2cc3c(cc21)c1cccc2c1n3-c1ncccc1C2(C)C.CC1(C)c2ccccc2Nc2cc3c(cc21)c1cccc2c1n3-c1ncccc1C2(C)C.[Pt+2].[Pt+2].c1ccc2c(c1)[nH]c1ncccc12
InChIInChI=1S/2C46H35N5.2C46H33N5.C29H25N3.C17H11BrN2.C11H8N2.C6H4Br2.2Pt/c4*1-45(2)34-18-6-8-22-39(34)49(28-13-9-14-29(25-28)50-38-21-7-5-15-30(38)32-17-11-23-47-43(32)50)41-27-40-33(26-37(41)45)31-16-10-19-35-42(31)51(40)44-36(46(35,3)4)20-12-24-48-44;1-28(2)19-10-5-6-13-23(19)31-24-16-25-18(15-22(24)28)17-9-7-11-20-26(17)32(25)27-21(29(20,3)4)12-8-14-30-27;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;;/h2*5-27H,1-4H3;2*5-24,26H,1-4H3;5-16,31H,1-4H3;1-11H;1-7H,(H,12,13);1-4H;;/q;;2*-2;;;;;2*+2
InChIKeyWVAPWFCEJPRBEA-UHFFFAOYSA-N
MW4160.25 g/mol
LogP62.94
Rot. Bonds9

About CID 157096944

CID 157096944 (PubChem CID 157096944) has the molecular formula C247H184Br3N27Pt2 and a molecular weight of 4160.25 g/mol.

Molecular Properties

Compound NameCID 157096944
PubChem CID157096944
Molecular FormulaC247H184Br3N27Pt2
Molecular Weight4160.25 g/mol
Exact Mass4154.21
IUPAC Name—
SMILESBrc1cccc(-n2c3ccccc3c3cccnc32)c1.Brc1cccc(Br)c1.CC1(C)c2cc3c4cccc5c4n(c3[c-]c2N(c2[c-]c(-n3c4ccccc4c4cccnc43)ccc2)c2ccccc21)-c1ncccc1C5(C)C.CC1(C)c2cc3c4cccc5c4n(c3[c-]c2N(c2[c-]c(-n3c4ccccc4c4cccnc43)ccc2)c2ccccc21)-c1ncccc1C5(C)C.CC1(C)c2ccccc2N(c2cccc(-n3c4ccccc4c4cccnc43)c2)c2cc3c(cc21)c1cccc2c1n3-c1ncccc1C2(C)C.CC1(C)c2ccccc2N(c2cccc(-n3c4ccccc4c4cccnc43)c2)c2cc3c(cc21)c1cccc2c1n3-c1ncccc1C2(C)C.CC1(C)c2ccccc2Nc2cc3c(cc21)c1cccc2c1n3-c1ncccc1C2(C)C.[Pt+2].[Pt+2].c1ccc2c(c1)[nH]c1ncccc12
InChIInChI=1S/2C46H35N5.2C46H33N5.C29H25N3.C17H11BrN2.C11H8N2.C6H4Br2.2Pt/c4*1-45(2)34-18-6-8-22-39(34)49(28-13-9-14-29(25-28)50-38-21-7-5-15-30(38)32-17-11-23-47-43(32)50)41-27-40-33(26-37(41)45)31-16-10-19-35-42(31)51(40)44-36(46(35,3)4)20-12-24-48-44;1-28(2)19-10-5-6-13-23(19)31-24-16-25-18(15-22(24)28)17-9-7-11-20-26(17)32(25)27-21(29(20,3)4)12-8-14-30-27;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;;/h2*5-27H,1-4H3;2*5-24,26H,1-4H3;5-16,31H,1-4H3;1-11H;1-7H,(H,12,13);1-4H;;/q;;2*-2;;;;;2*+2
InChIKeyWVAPWFCEJPRBEA-UHFFFAOYSA-N
XLogP62.94
TPSA231.87 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds9
Heavy Atoms279
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004160.25
LogP ≤ 562.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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 157096944?
The IUPAC name of CID 157096944 (CID 157096944) is not available.
What is the SMILES notation for CID 157096944?
The canonical SMILES for CID 157096944 is Brc1cccc(-n2c3ccccc3c3cccnc32)c1.Brc1cccc(Br)c1.CC1(C)c2cc3c4cccc5c4n(c3[c-]c2N(c2[c-]c(-n3c4ccccc4c4cccnc43)ccc2)c2ccccc21)-c1ncccc1C5(C)C.CC1(C)c2cc3c4cccc5c4n(c3[c-]c2N(c2[c-]c(-n3c4ccccc4c4cccnc43)ccc2)c2ccccc21)-c1ncccc1C5(C)C.CC1(C)c2ccccc2N(c2cccc(-n3c4ccccc4c4cccnc43)c2)c2cc3c(cc21)c1cccc2c1n3-c1ncccc1C2(C)C.CC1(C)c2ccccc2N(c2cccc(-n3c4ccccc4c4cccnc43)c2)c2cc3c(cc21)c1cccc2c1n3-c1ncccc1C2(C)C.CC1(C)c2ccccc2Nc2cc3c(cc21)c1cccc2c1n3-c1ncccc1C2(C)C.[Pt+2].[Pt+2].c1ccc2c(c1)[nH]c1ncccc12.
What is the InChIKey of CID 157096944?
The InChIKey is WVAPWFCEJPRBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H35N5.2C46H33N5.C29H25N3.C17H11BrN2.C11H8N2.C6H4Br2.2Pt/c4*1-45(2)34-18-6-8-22-39(34)49(28-13-9-14-29(25-28)50-38-21-7-5-15-30(38)32-17-11-23-47-43(32)50)41-27-40-33(26-37(41)45)31-16-10-19-35-42(31)51(40)44-36(46(35,3)4)20-12-24-48-44;1-28(2)19-10-5-6-13-23(19)31-24-16-25-18(15-22(24)28)17-9-7-11-20-26(17)32(25)27-21(29(20,3)4)12-8-14-30-27;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;;/h2*5-27H,1-4H3;2*5-24,26H,1-4H3;5-16,31H,1-4H3;1-11H;1-7H,(H,12,13);1-4H;;/q;;2*-2;;;;;2*+2.
What are the key properties of CID 157096944?
CID 157096944 has a molecular weight of 4160.25 g/mol, XLogP of 62.94, 9 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157096944 is sourced from PubChem (CID 157096944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).