CID 157319381

C109H109BBr4N30O8S3 — CID 157319381

IUPAC—
SMILESCC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.[B]c1c(C2CCN(S(C)(=O)=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N
InChIInChI=1S/C23H25BrN6O2S.C22H23BrN6O2S.C22H21BrN6O.C21H21BN6O2S.C21H19BrN6O/c1-14(2)33(31,32)29-9-7-15(8-10-29)21-20(24)22(25)30-23(28-21)18(13-27-30)17-11-16-5-3-4-6-19(16)26-12-17;1-13(2)32(30,31)28-8-7-15(12-28)20-19(23)21(24)29-22(27-20)17(11-26-29)16-9-14-5-3-4-6-18(14)25-10-16;1-13(30)28-8-6-14(7-9-28)20-19(23)21(24)29-22(27-20)17(12-26-29)16-10-15-4-2-3-5-18(15)25-11-16;1-31(29,30)27-8-6-13(7-9-27)19-18(22)20(23)28-21(26-19)16(12-25-28)15-10-14-4-2-3-5-17(14)24-11-15;1-12(29)27-7-6-14(11-27)19-18(22)20(23)28-21(26-19)16(10-25-28)15-8-13-4-2-3-5-17(13)24-9-15/h3-6,11-15H,7-10,25H2,1-2H3;3-6,9-11,13,15H,7-8,12,24H2,1-2H3;2-5,10-12,14H,6-9,24H2,1H3;2-5,10-13H,6-9,23H2,1H3;2-5,8-10,14H,6-7,11,23H2,1H3
InChIKeySKGBCOTZEITMNH-UHFFFAOYSA-N
MW2393.90 g/mol
LogP17.12
Rot. Bonds15

About CID 157319381

CID 157319381 (PubChem CID 157319381) has the molecular formula C109H109BBr4N30O8S3 and a molecular weight of 2393.90 g/mol.

Molecular Properties

Compound NameCID 157319381
PubChem CID157319381
Molecular FormulaC109H109BBr4N30O8S3
Molecular Weight2393.90 g/mol
Exact Mass2388.50
IUPAC Name—
SMILESCC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.[B]c1c(C2CCN(S(C)(=O)=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N
InChIInChI=1S/C23H25BrN6O2S.C22H23BrN6O2S.C22H21BrN6O.C21H21BN6O2S.C21H19BrN6O/c1-14(2)33(31,32)29-9-7-15(8-10-29)21-20(24)22(25)30-23(28-21)18(13-27-30)17-11-16-5-3-4-6-19(16)26-12-17;1-13(2)32(30,31)28-8-7-15(12-28)20-19(23)21(24)29-22(27-20)17(11-26-29)16-9-14-5-3-4-6-18(14)25-10-16;1-13(30)28-8-6-14(7-9-28)20-19(23)21(24)29-22(27-20)17(12-26-29)16-10-15-4-2-3-5-18(15)25-11-16;1-31(29,30)27-8-6-13(7-9-27)19-18(22)20(23)28-21(26-19)16(12-25-28)15-10-14-4-2-3-5-17(14)24-11-15;1-12(29)27-7-6-14(11-27)19-18(22)20(23)28-21(26-19)16(10-25-28)15-8-13-4-2-3-5-17(13)24-9-15/h3-6,11-15H,7-10,25H2,1-2H3;3-6,9-11,13,15H,7-8,12,24H2,1-2H3;2-5,10-12,14H,6-9,24H2,1H3;2-5,10-13H,6-9,23H2,1H3;2-5,8-10,14H,6-7,11,23H2,1H3
InChIKeySKGBCOTZEITMNH-UHFFFAOYSA-N
XLogP17.12
TPSA498.26 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds15
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002393.90
LogP ≤ 517.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157319381?
The IUPAC name of CID 157319381 (CID 157319381) is not available.
What is the SMILES notation for CID 157319381?
The canonical SMILES for CID 157319381 is CC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.[B]c1c(C2CCN(S(C)(=O)=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.
What is the InChIKey of CID 157319381?
The InChIKey is SKGBCOTZEITMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O2S.C22H23BrN6O2S.C22H21BrN6O.C21H21BN6O2S.C21H19BrN6O/c1-14(2)33(31,32)29-9-7-15(8-10-29)21-20(24)22(25)30-23(28-21)18(13-27-30)17-11-16-5-3-4-6-19(16)26-12-17;1-13(2)32(30,31)28-8-7-15(12-28)20-19(23)21(24)29-22(27-20)17(11-26-29)16-9-14-5-3-4-6-18(14)25-10-16;1-13(30)28-8-6-14(7-9-28)20-19(23)21(24)29-22(27-20)17(12-26-29)16-10-15-4-2-3-5-18(15)25-11-16;1-31(29,30)27-8-6-13(7-9-27)19-18(22)20(23)28-21(26-19)16(12-25-28)15-10-14-4-2-3-5-17(14)24-11-15;1-12(29)27-7-6-14(11-27)19-18(22)20(23)28-21(26-19)16(10-25-28)15-8-13-4-2-3-5-17(13)24-9-15/h3-6,11-15H,7-10,25H2,1-2H3;3-6,9-11,13,15H,7-8,12,24H2,1-2H3;2-5,10-12,14H,6-9,24H2,1H3;2-5,10-13H,6-9,23H2,1H3;2-5,8-10,14H,6-7,11,23H2,1H3.
What are the key properties of CID 157319381?
CID 157319381 has a molecular weight of 2393.90 g/mol, XLogP of 17.12, 15 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157319381 is sourced from PubChem (CID 157319381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).