CID 165099787

C114H134N16O15P2 — CID 165099787

About CID 165099787

CID 165099787 (PubChem CID 165099787) has the molecular formula C114H134N16O15P2 and a molecular weight of 2030.37 g/mol.

Molecular Properties

• Compound Name: CID 165099787
• PubChem CID: 165099787
• Molecular Formula: C114H134N16O15P2
• Molecular Weight: 2030.37 g/mol
• Exact Mass: 2028.97
• IUPAC Name: —
• SMILES: C.C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCC)C(CCC(=O)NCCO)=C4C)c(C)c3C=C.C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCC)C(CCC(=O)O)=C4C)c(C)c3C=C.C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(C)=O)C(CCC(=O)NCCO)=C4C)c(C)c3C=C.O=POO.O=POO
• InChI: InChI=1S/C39H46N6O3.2C37H41N5O3.CH4.2HO3P/c1-8-15-40-38(47)13-11-29-25(7)33-20-35-27(10-3)23(5)32(43-35)19-34-26(9-2)22(4)30(42-34)18-31-24(6)28(12-14-39(48)41-16-17-46)36(44-31)21-37(29)45-33;1-8-25-21(4)29-16-30-24(7)28(12-13-37(45)38-14-15-43)36(41-30)19-35-27(11-10-20(3)44)23(6)32(42-35)18-34-26(9-2)22(5)31(40-34)17-33(25)39-29;1-8-15-38-36(43)13-11-26-22(6)31-18-33-25(10-3)21(5)30(40-33)17-32-24(9-2)20(4)28(39-32)16-29-23(7)27(12-14-37(44)45)35(41-29)19-34(26)42-31;;2*1-3-4-2/h9-10,18-21,42-43,46H,2-3,8,11-17H2,1,4-7H3,(H,40,47)(H,41,48);8-9,16-19,39-40,43H,1-2,10-15H2,3-7H3,(H,38,45);9-10,16-19,39-40H,2-3,8,11-15H2,1,4-7H3,(H,38,43)(H,44,45);1H4;2*1H/b30-18-,31-18-,32-19-,33-20-,34-19-,35-20-,36-21-,37-21-;29-16-,30-16-,31-17-,32-18-,33-17-,34-18-,35-19-,36-19-;28-16-,29-16-,30-17-,31-18-,32-17-,33-18-,34-19-,35-19-
• InChIKey: AFIBVBJXEFCUNB-JFGYXNTBSA-N
• XLogP: 24.86
• TPSA: 476.37 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2030.37
LogP ≤ 5	24.86
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165099787?

The IUPAC name of CID 165099787 (CID 165099787) is not available.

What is the SMILES notation for CID 165099787?

The canonical SMILES for CID 165099787 is C.C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCC)C(CCC(=O)NCCO)=C4C)c(C)c3C=C.C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCC)C(CCC(=O)O)=C4C)c(C)c3C=C.C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(C)=O)C(CCC(=O)NCCO)=C4C)c(C)c3C=C.O=POO.O=POO.

What is the InChIKey of CID 165099787?

The InChIKey is AFIBVBJXEFCUNB-JFGYXNTBSA-N. The full InChI is InChI=1S/C39H46N6O3.2C37H41N5O3.CH4.2HO3P/c1-8-15-40-38(47)13-11-29-25(7)33-20-35-27(10-3)23(5)32(43-35)19-34-26(9-2)22(4)30(42-34)18-31-24(6)28(12-14-39(48)41-16-17-46)36(44-31)21-37(29)45-33;1-8-25-21(4)29-16-30-24(7)28(12-13-37(45)38-14-15-43)36(41-30)19-35-27(11-10-20(3)44)23(6)32(42-35)18-34-26(9-2)22(5)31(40-34)17-33(25)39-29;1-8-15-38-36(43)13-11-26-22(6)31-18-33-25(10-3)21(5)30(40-33)17-32-24(9-2)20(4)28(39-32)16-29-23(7)27(12-14-37(44)45)35(41-29)19-34(26)42-31;;2*1-3-4-2/h9-10,18-21,42-43,46H,2-3,8,11-17H2,1,4-7H3,(H,40,47)(H,41,48);8-9,16-19,39-40,43H,1-2,10-15H2,3-7H3,(H,38,45);9-10,16-19,39-40H,2-3,8,11-15H2,1,4-7H3,(H,38,43)(H,44,45);1H4;2*1H/b30-18-,31-18-,32-19-,33-20-,34-19-,35-20-,36-21-,37-21-;29-16-,30-16-,31-17-,32-18-,33-17-,34-18-,35-19-,36-19-;28-16-,29-16-,30-17-,31-18-,32-17-,33-18-,34-19-,35-19-;;;.

What are the key properties of CID 165099787?

CID 165099787 has a molecular weight of 2030.37 g/mol, XLogP of 24.86, 34 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165099787 is sourced from PubChem (CID 165099787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).