CID 158442796

C94H74BBrN12O2 — CID 158442796

IUPAC—
SMILESBrc1cnc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cn1.CC(C)(O)C(C)(C)O.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)nc1.c1ccc(N(c2ccc(-c3cnc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)nc4)cn3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H30N6.C26H18BrN3.C18H12BN3.C6H14O2/c1-3-14-34(15-4-1)49(42-21-11-13-31-12-7-8-18-37(31)42)36-25-22-32(23-26-36)40-29-47-41(30-46-40)33-24-27-39(45-28-33)44-48-38-19-9-10-20-43(38)50(44)35-16-5-2-6-17-35;27-26-18-28-24(17-29-26)20-13-15-22(16-14-20)30(21-9-2-1-3-10-21)25-12-6-8-19-7-4-5-11-23(19)25;19-13-10-11-16(20-12-13)18-21-15-8-4-5-9-17(15)22(18)14-6-2-1-3-7-14;1-5(2,7)6(3,4)8/h1-30H;1-18H;1-12H;7-8H,1-4H3
InChIKeyDABPQDVRTJEFQH-UHFFFAOYSA-N
MW1494.42 g/mol
LogP21.77
Rot. Bonds14

About CID 158442796

CID 158442796 (PubChem CID 158442796) has the molecular formula C94H74BBrN12O2 and a molecular weight of 1494.42 g/mol.

Molecular Properties

Compound NameCID 158442796
PubChem CID158442796
Molecular FormulaC94H74BBrN12O2
Molecular Weight1494.42 g/mol
Exact Mass1492.53
IUPAC Name—
SMILESBrc1cnc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cn1.CC(C)(O)C(C)(C)O.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)nc1.c1ccc(N(c2ccc(-c3cnc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)nc4)cn3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H30N6.C26H18BrN3.C18H12BN3.C6H14O2/c1-3-14-34(15-4-1)49(42-21-11-13-31-12-7-8-18-37(31)42)36-25-22-32(23-26-36)40-29-47-41(30-46-40)33-24-27-39(45-28-33)44-48-38-19-9-10-20-43(38)50(44)35-16-5-2-6-17-35;27-26-18-28-24(17-29-26)20-13-15-22(16-14-20)30(21-9-2-1-3-10-21)25-12-6-8-19-7-4-5-11-23(19)25;19-13-10-11-16(20-12-13)18-21-15-8-4-5-9-17(15)22(18)14-6-2-1-3-7-14;1-5(2,7)6(3,4)8/h1-30H;1-18H;1-12H;7-8H,1-4H3
InChIKeyDABPQDVRTJEFQH-UHFFFAOYSA-N
XLogP21.77
TPSA159.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.42
LogP ≤ 521.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze CID 158442796 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]naphthalen-1-amine
CID 90198454
N,N-diphenyl-4-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline;methane;4-[4-[5-methyl-6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]-N,N-diphenylaniline;N-phenyl-N-[4-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]phenyl]naphthalen-1-amine;N-phenyl-N-[4-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]phenyl]naphthalen-2-amine
CID 159696511
N-phenyl-N-[4-[2-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2,3-dihydropyrazin-5-yl]phenyl]naphthalen-1-amine
CID 123395445
3-N,6-N-dinaphthalen-1-yl-9-[4-[N-naphthalen-1-yl-4-(1-phenylbenzimidazol-2-yl)anilino]phenyl]-3-N,6-N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole-3,6-diamine;3-N,6-N-diphenyl-3-N,6-N-bis(5-phenylthiophen-2-yl)-9-[4-(N-(5-phenylthiophen-2-yl)anilino)phenyl]carbazole-3,6-diamine
CID 158544695
N-phenyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]naphthalen-2-amine
CID 90198233
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 67472370
CID 88894534
CID 88894534
N,9-diphenyl-N-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-amine
CID 59500875
N-[4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 118402405
N,N-diphenyl-3-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]aniline
CID 174262436
N-phenyl-N-[4-[2-[4-(1-phenylimidazo[4,5-c]pyridin-2-yl)phenyl]thieno[3,2-b]thiophen-5-yl]phenyl]naphthalen-1-amine
CID 10305547
1-N,3-N,5-N-trinaphthalen-1-yl-1-N,3-N,5-N-tris(9-phenylcarbazol-3-yl)benzene-1,3,5-triamine;1-N,3-N,5-N-trinaphthalen-1-yl-1-N,3-N,5-N-tris[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3,5-triamine;1-N,3-N,5-N-triphenyl-1-N,3-N,5-N-tris(9-phenylcarbazol-3-yl)benzene-1,3,5-triamine;1-N,3-N,5-N-triphenyl-1-N,3-N,5-N-tris[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3,5-triamine
CID 157240940

Frequently Asked Questions

What is the IUPAC name of CID 158442796?
The IUPAC name of CID 158442796 (CID 158442796) is not available.
What is the SMILES notation for CID 158442796?
The canonical SMILES for CID 158442796 is Brc1cnc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cn1.CC(C)(O)C(C)(C)O.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)nc1.c1ccc(N(c2ccc(-c3cnc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)nc4)cn3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 158442796?
The InChIKey is DABPQDVRTJEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N6.C26H18BrN3.C18H12BN3.C6H14O2/c1-3-14-34(15-4-1)49(42-21-11-13-31-12-7-8-18-37(31)42)36-25-22-32(23-26-36)40-29-47-41(30-46-40)33-24-27-39(45-28-33)44-48-38-19-9-10-20-43(38)50(44)35-16-5-2-6-17-35;27-26-18-28-24(17-29-26)20-13-15-22(16-14-20)30(21-9-2-1-3-10-21)25-12-6-8-19-7-4-5-11-23(19)25;19-13-10-11-16(20-12-13)18-21-15-8-4-5-9-17(15)22(18)14-6-2-1-3-7-14;1-5(2,7)6(3,4)8/h1-30H;1-18H;1-12H;7-8H,1-4H3.
What are the key properties of CID 158442796?
CID 158442796 has a molecular weight of 1494.42 g/mol, XLogP of 21.77, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158442796 is sourced from PubChem (CID 158442796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).