CID 158420964

C149H147BBr3FN9S — CID 158420964

IUPAC—
SMILESBrc1ccc(N(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1.Brc1ccc2c(c1)CC2.C=Cc1ccc(Br)cc1.C=Cc1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc4c(c3)CC4)c3ccc4c(c3)CC4)cc2)cc1.CCCCc1ccc(N)cc1.CCCCc1ccc(Nc2ccc(N(c3ccc4c(c3)CC4)c3ccc4c(c3)CC4)cc2)cc1.Nc1ccccc1.[2H]CF.[B]=NS.c1ccc(N(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C40H38N2.C32H32N2.C22H18BrN.C22H19N.C10H15N.2C8H7Br.C6H7N.CH3F.BHNS/c1-3-5-6-30-9-19-36(20-10-30)41(35-17-7-29(4-2)8-18-35)37-23-25-38(26-24-37)42(39-21-15-31-11-13-33(31)27-39)40-22-16-32-12-14-34(32)28-40;1-2-3-4-23-5-13-28(14-6-23)33-29-15-19-30(20-16-29)34(31-17-11-24-7-9-26(24)21-31)32-18-12-25-8-10-27(25)22-32;23-19-7-11-20(12-8-19)24(21-9-5-15-1-3-17(15)13-21)22-10-6-16-2-4-18(16)14-22;1-2-4-20(5-3-1)23(21-12-10-16-6-8-18(16)14-21)22-13-11-17-7-9-19(17)15-22;1-2-3-4-9-5-7-10(11)8-6-9;9-8-4-3-6-1-2-7(6)5-8;1-2-7-3-5-8(9)6-4-7;7-6-4-2-1-3-5-6;1-2;1-2-3/h4,7-10,15-28H,2-3,5-6,11-14H2,1H3;5-6,11-22,33H,2-4,7-10H2,1H3;5-14H,1-4H2;1-5,10-15H,6-9H2;5-8H,2-4,11H2,1H3;3-5H,1-2H2;2-6H,1H2;1-5H,7H2;1H3;3H/i;;;;;;;;1D;
InChIKeyKHGQYFKUUJOQKJ-DBKPQDGCSA-N
MW2366.47 g/mol
LogP41.01
Rot. Bonds28

About CID 158420964

CID 158420964 (PubChem CID 158420964) has the molecular formula C149H147BBr3FN9S and a molecular weight of 2366.47 g/mol.

Molecular Properties

Compound NameCID 158420964
PubChem CID158420964
Molecular FormulaC149H147BBr3FN9S
Molecular Weight2366.47 g/mol
Exact Mass2361.92
IUPAC Name—
SMILESBrc1ccc(N(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1.Brc1ccc2c(c1)CC2.C=Cc1ccc(Br)cc1.C=Cc1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc4c(c3)CC4)c3ccc4c(c3)CC4)cc2)cc1.CCCCc1ccc(N)cc1.CCCCc1ccc(Nc2ccc(N(c3ccc4c(c3)CC4)c3ccc4c(c3)CC4)cc2)cc1.Nc1ccccc1.[2H]CF.[B]=NS.c1ccc(N(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C40H38N2.C32H32N2.C22H18BrN.C22H19N.C10H15N.2C8H7Br.C6H7N.CH3F.BHNS/c1-3-5-6-30-9-19-36(20-10-30)41(35-17-7-29(4-2)8-18-35)37-23-25-38(26-24-37)42(39-21-15-31-11-13-33(31)27-39)40-22-16-32-12-14-34(32)28-40;1-2-3-4-23-5-13-28(14-6-23)33-29-15-19-30(20-16-29)34(31-17-11-24-7-9-26(24)21-31)32-18-12-25-8-10-27(25)22-32;23-19-7-11-20(12-8-19)24(21-9-5-15-1-3-17(15)13-21)22-10-6-16-2-4-18(16)14-22;1-2-4-20(5-3-1)23(21-12-10-16-6-8-18(16)14-21)22-13-11-17-7-9-19(17)15-22;1-2-3-4-9-5-7-10(11)8-6-9;9-8-4-3-6-1-2-7(6)5-8;1-2-7-3-5-8(9)6-4-7;7-6-4-2-1-3-5-6;1-2;1-2-3/h4,7-10,15-28H,2-3,5-6,11-14H2,1H3;5-6,11-22,33H,2-4,7-10H2,1H3;5-14H,1-4H2;1-5,10-15H,6-9H2;5-8H,2-4,11H2,1H3;3-5H,1-2H2;2-6H,1H2;1-5H,7H2;1H3;3H/i;;;;;;;;1D;
InChIKeyKHGQYFKUUJOQKJ-DBKPQDGCSA-N
XLogP41.01
TPSA92.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms164
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002366.47
LogP ≤ 541.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158420964?
The IUPAC name of CID 158420964 (CID 158420964) is not available.
What is the SMILES notation for CID 158420964?
The canonical SMILES for CID 158420964 is Brc1ccc(N(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1.Brc1ccc2c(c1)CC2.C=Cc1ccc(Br)cc1.C=Cc1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc4c(c3)CC4)c3ccc4c(c3)CC4)cc2)cc1.CCCCc1ccc(N)cc1.CCCCc1ccc(Nc2ccc(N(c3ccc4c(c3)CC4)c3ccc4c(c3)CC4)cc2)cc1.Nc1ccccc1.[2H]CF.[B]=NS.c1ccc(N(c2ccc3c(c2)CC3)c2ccc3c(c2)CC3)cc1.
What is the InChIKey of CID 158420964?
The InChIKey is KHGQYFKUUJOQKJ-DBKPQDGCSA-N. The full InChI is InChI=1S/C40H38N2.C32H32N2.C22H18BrN.C22H19N.C10H15N.2C8H7Br.C6H7N.CH3F.BHNS/c1-3-5-6-30-9-19-36(20-10-30)41(35-17-7-29(4-2)8-18-35)37-23-25-38(26-24-37)42(39-21-15-31-11-13-33(31)27-39)40-22-16-32-12-14-34(32)28-40;1-2-3-4-23-5-13-28(14-6-23)33-29-15-19-30(20-16-29)34(31-17-11-24-7-9-26(24)21-31)32-18-12-25-8-10-27(25)22-32;23-19-7-11-20(12-8-19)24(21-9-5-15-1-3-17(15)13-21)22-10-6-16-2-4-18(16)14-22;1-2-4-20(5-3-1)23(21-12-10-16-6-8-18(16)14-21)22-13-11-17-7-9-19(17)15-22;1-2-3-4-9-5-7-10(11)8-6-9;9-8-4-3-6-1-2-7(6)5-8;1-2-7-3-5-8(9)6-4-7;7-6-4-2-1-3-5-6;1-2;1-2-3/h4,7-10,15-28H,2-3,5-6,11-14H2,1H3;5-6,11-22,33H,2-4,7-10H2,1H3;5-14H,1-4H2;1-5,10-15H,6-9H2;5-8H,2-4,11H2,1H3;3-5H,1-2H2;2-6H,1H2;1-5H,7H2;1H3;3H/i;;;;;;;;1D;.
What are the key properties of CID 158420964?
CID 158420964 has a molecular weight of 2366.47 g/mol, XLogP of 41.01, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158420964 is sourced from PubChem (CID 158420964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).