CID 157391671

C182H146B3IN19OP3 — CID 157391671

IUPAC—
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.[2H]C([B])P.[2H]P[B].[3H]P([B])I.c1ccc(-c2nnc(-c3ccccc3)n2-c2cccc3ccccc23)cc1.c1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C45H30N6.C38H28N2.C30H27N3.C24H17N3.C24H22N2O.C20H15N3.CH4BP.BHIP.BH2P/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-3-11-19(12-4-1)23-25-26-24(20-13-5-2-6-14-20)27(23)22-17-9-15-18-10-7-8-16-21(18)22;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;2-1-3;1-3-2;1-2/h1-30H;3-24H,1-2H3;4-21H,1-3H3;1-17H;4-16H,1-3H3;1-15H;1,3H2;3H;2H2/i;;;;;;1D;3T;2D
InChIKeyGSNBRICVNRMHGU-JQAWFZGCSA-N
MW2871.58 g/mol
LogP46.19
Rot. Bonds22

About CID 157391671

CID 157391671 (PubChem CID 157391671) has the molecular formula C182H146B3IN19OP3 and a molecular weight of 2871.58 g/mol.

Molecular Properties

Compound NameCID 157391671
PubChem CID157391671
Molecular FormulaC182H146B3IN19OP3
Molecular Weight2871.58 g/mol
Exact Mass2870.07
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.[2H]C([B])P.[2H]P[B].[3H]P([B])I.c1ccc(-c2nnc(-c3ccccc3)n2-c2cccc3ccccc23)cc1.c1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C45H30N6.C38H28N2.C30H27N3.C24H17N3.C24H22N2O.C20H15N3.CH4BP.BHIP.BH2P/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-3-11-19(12-4-1)23-25-26-24(20-13-5-2-6-14-20)27(23)22-17-9-15-18-10-7-8-16-21(18)22;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;2-1-3;1-3-2;1-2/h1-30H;3-24H,1-2H3;4-21H,1-3H3;1-17H;4-16H,1-3H3;1-15H;1,3H2;3H;2H2/i;;;;;;1D;3T;2D
InChIKeyGSNBRICVNRMHGU-JQAWFZGCSA-N
XLogP46.19
TPSA194.37 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002871.58
LogP ≤ 546.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157391671?
The IUPAC name of CID 157391671 (CID 157391671) is not available.
What is the SMILES notation for CID 157391671?
The canonical SMILES for CID 157391671 is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.[2H]C([B])P.[2H]P[B].[3H]P([B])I.c1ccc(-c2nnc(-c3ccccc3)n2-c2cccc3ccccc23)cc1.c1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.
What is the InChIKey of CID 157391671?
The InChIKey is GSNBRICVNRMHGU-JQAWFZGCSA-N. The full InChI is InChI=1S/C45H30N6.C38H28N2.C30H27N3.C24H17N3.C24H22N2O.C20H15N3.CH4BP.BHIP.BH2P/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-25-23-27(39-35-15-7-3-11-31(35)32-12-4-8-16-36(32)39)19-21-29(25)30-22-20-28(24-26(30)2)40-37-17-9-5-13-33(37)34-14-6-10-18-38(34)40;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-3-11-19(12-4-1)23-25-26-24(20-13-5-2-6-14-20)27(23)22-17-9-15-18-10-7-8-16-21(18)22;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;2-1-3;1-3-2;1-2/h1-30H;3-24H,1-2H3;4-21H,1-3H3;1-17H;4-16H,1-3H3;1-15H;1,3H2;3H;2H2/i;;;;;;1D;3T;2D.
What are the key properties of CID 157391671?
CID 157391671 has a molecular weight of 2871.58 g/mol, XLogP of 46.19, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157391671 is sourced from PubChem (CID 157391671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).