CID 159388977

C129H107BN12OP — CID 159388977

About CID 159388977

CID 159388977 (PubChem CID 159388977) has the molecular formula C129H107BN12OP and a molecular weight of 1883.14 g/mol.

Molecular Properties

• Compound Name: CID 159388977
• PubChem CID: 159388977
• Molecular Formula: C129H107BN12OP
• Molecular Weight: 1883.14 g/mol
• Exact Mass: 1881.85
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2nnc(-c3ccccc3)n2-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C30H27N3.C26H20N2.C24H17N3.C24H22N2O.C24H16N2.CH5BP/c1-30(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;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;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;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-3/h4-21H,1-3H3;3-16H,1-2H3;1-17H;4-16H,1-3H3;1-16H;3H2,1H3
• InChIKey: GIVYSMRKFISOKF-UHFFFAOYSA-N
• XLogP: 33.07
• TPSA: 151.90 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1883.14
LogP ≤ 5	33.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159388977?

The IUPAC name of CID 159388977 (CID 159388977) is not available.

What is the SMILES notation for CID 159388977?

The canonical SMILES for CID 159388977 is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2nnc(-c3ccccc3)n2-c2cccc3ccccc23)cc1.

What is the InChIKey of CID 159388977?

The InChIKey is GIVYSMRKFISOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3.C26H20N2.C24H17N3.C24H22N2O.C24H16N2.CH5BP/c1-30(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;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;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;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-3/h4-21H,1-3H3;3-16H,1-2H3;1-17H;4-16H,1-3H3;1-16H;3H2,1H3.

What are the key properties of CID 159388977?

CID 159388977 has a molecular weight of 1883.14 g/mol, XLogP of 33.07, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159388977 is sourced from PubChem (CID 159388977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).