CID 158638983

C196H154B2N12P2 — CID 158638983

About CID 158638983

CID 158638983 (PubChem CID 158638983) has the molecular formula C196H154B2N12P2 and a molecular weight of 2761.04 g/mol.

Molecular Properties

• Compound Name: CID 158638983
• PubChem CID: 158638983
• Molecular Formula: C196H154B2N12P2
• Molecular Weight: 2761.04 g/mol
• Exact Mass: 2759.21
• IUPAC Name: —
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1.[B]CP.[H]/P=N/[B].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)c1
• InChI: InChI=1S/C46H46N2.C44H32N2.C39H27N3.C36H24N2.C30H20N2.CH4BP.BHNP/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-7-28(34-13-4-16-40-25-34)19-31(10-1)37-22-38(32-11-2-8-29(20-32)35-14-5-17-41-26-35)24-39(23-37)33-12-3-9-30(21-33)36-15-6-18-42-27-36;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;1-2-3/h8-31H,5-7,32-33H2,1-4H3;1-32H;1-27H;1-24H;1-20H;1,3H2;3H
• InChIKey: DLRKQYIDZFNKEB-UHFFFAOYSA-N
• XLogP: 53.40
• TPSA: 83.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2761.04
LogP ≤ 5	53.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 158638983?

The IUPAC name of CID 158638983 (CID 158638983) is not available.

What is the SMILES notation for CID 158638983?

The canonical SMILES for CID 158638983 is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1.[B]CP.[H]/P=N/[B].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)c1.

What is the InChIKey of CID 158638983?

The InChIKey is DLRKQYIDZFNKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2.C44H32N2.C39H27N3.C36H24N2.C30H20N2.CH4BP.BHNP/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-7-28(34-13-4-16-40-25-34)19-31(10-1)37-22-38(32-11-2-8-29(20-32)35-14-5-17-41-26-35)24-39(23-37)33-12-3-9-30(21-33)36-15-6-18-42-27-36;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;1-2-3/h8-31H,5-7,32-33H2,1-4H3;1-32H;1-27H;1-24H;1-20H;1,3H2;3H.

What are the key properties of CID 158638983?

CID 158638983 has a molecular weight of 2761.04 g/mol, XLogP of 53.40, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158638983 is sourced from PubChem (CID 158638983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).