CID 158850393

C191H134BN14P — CID 158850393

About CID 158850393

CID 158850393 (PubChem CID 158850393) has the molecular formula C191H134BN14P and a molecular weight of 2667.06 g/mol.

Molecular Properties

• Compound Name: CID 158850393
• PubChem CID: 158850393
• Molecular Formula: C191H134BN14P
• Molecular Weight: 2667.06 g/mol
• Exact Mass: 2665.07
• IUPAC Name: —
• SMILES: C.Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.[B]CP.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C43H27N5.C42H27N3.C38H28N2.C36H24N2.C30H20N2.CH4BP.CH4/c1-4-16-28(17-5-1)41-44-42(29-18-6-2-7-19-29)46-43(45-41)48-36-27-15-13-25-34(36)38-32-23-11-10-22-31(32)37-33-24-12-14-26-35(33)47(39(37)40(38)48)30-20-8-3-9-21-30;1-7-19-37-31(13-1)32-14-2-8-20-38(32)43(37)28-25-29(44-39-21-9-3-15-33(39)34-16-4-10-22-40(34)44)27-30(26-28)45-41-23-11-5-17-35(41)36-18-6-12-24-42(36)45;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;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;2-1-3;/h1-27H;1-27H;3-24H,1-2H3;1-24H;1-20H;1,3H2;1H4
• InChIKey: MNHMCXRFBZQYNO-UHFFFAOYSA-N
• XLogP: 49.75
• TPSA: 92.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2667.06
LogP ≤ 5	49.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158850393?

The IUPAC name of CID 158850393 (CID 158850393) is not available.

What is the SMILES notation for CID 158850393?

The canonical SMILES for CID 158850393 is C.Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C.[B]CP.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of CID 158850393?

The InChIKey is MNHMCXRFBZQYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5.C42H27N3.C38H28N2.C36H24N2.C30H20N2.CH4BP.CH4/c1-4-16-28(17-5-1)41-44-42(29-18-6-2-7-19-29)46-43(45-41)48-36-27-15-13-25-34(36)38-32-23-11-10-22-31(32)37-33-24-12-14-26-35(33)47(39(37)40(38)48)30-20-8-3-9-21-30;1-7-19-37-31(13-1)32-14-2-8-20-38(32)43(37)28-25-29(44-39-21-9-3-15-33(39)34-16-4-10-22-40(34)44)27-30(26-28)45-41-23-11-5-17-35(41)36-18-6-12-24-42(36)45;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;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;2-1-3;/h1-27H;1-27H;3-24H,1-2H3;1-24H;1-20H;1,3H2;1H4.

What are the key properties of CID 158850393?

CID 158850393 has a molecular weight of 2667.06 g/mol, XLogP of 49.75, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158850393 is sourced from PubChem (CID 158850393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).