CID 158832359

C87H88B2N18OP2 — CID 158832359

IUPAC—
SMILESC.CCN(CC)Cc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.CCNCC.[B]P(C)n1nc(-c2nc3c(CN(CC)CC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C29H28BN6P.C28H26N6.C25H19BN5OP.C4H11N.CH4/c1-4-35(5-2)18-21-10-8-12-25-27(21)33-29(32-25)28-23-15-19(13-14-26(23)36(34-28)37(3)30)24-17-31-16-20-9-6-7-11-22(20)24;1-3-34(4-2)17-20-9-7-11-25-26(20)31-28(30-25)27-22-14-18(12-13-24(22)32-33-27)23-16-29-15-19-8-5-6-10-21(19)23;1-33(26)31-22-10-9-15(20-13-27-12-16-5-2-3-7-18(16)20)11-19(22)24(30-31)25-28-21-8-4-6-17(14-32)23(21)29-25;1-3-5-4-2;/h6-17H,4-5,18H2,1-3H3,(H,32,33);5-16H,3-4,17H2,1-2H3,(H,30,31)(H,32,33);2-13,32H,14H2,1H3,(H,28,29);5H,3-4H2,1-2H3;1H4
InChIKeyZYPPSCOCNBWRHT-UHFFFAOYSA-N
MW1485.36 g/mol
LogP19.26
Rot. Bonds19

About CID 158832359

CID 158832359 (PubChem CID 158832359) has the molecular formula C87H88B2N18OP2 and a molecular weight of 1485.36 g/mol.

Molecular Properties

Compound NameCID 158832359
PubChem CID158832359
Molecular FormulaC87H88B2N18OP2
Molecular Weight1485.36 g/mol
Exact Mass1484.70
IUPAC Name—
SMILESC.CCN(CC)Cc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.CCNCC.[B]P(C)n1nc(-c2nc3c(CN(CC)CC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C29H28BN6P.C28H26N6.C25H19BN5OP.C4H11N.CH4/c1-4-35(5-2)18-21-10-8-12-25-27(21)33-29(32-25)28-23-15-19(13-14-26(23)36(34-28)37(3)30)24-17-31-16-20-9-6-7-11-22(20)24;1-3-34(4-2)17-20-9-7-11-25-26(20)31-28(30-25)27-22-14-18(12-13-24(22)32-33-27)23-16-29-15-19-8-5-6-10-21(19)23;1-33(26)31-22-10-9-15(20-13-27-12-16-5-2-3-7-18(16)20)11-19(22)24(30-31)25-28-21-8-4-6-17(14-32)23(21)29-25;1-3-5-4-2;/h6-17H,4-5,18H2,1-3H3,(H,32,33);5-16H,3-4,17H2,1-2H3,(H,30,31)(H,32,33);2-13,32H,14H2,1H3,(H,28,29);5H,3-4H2,1-2H3;1H4
InChIKeyZYPPSCOCNBWRHT-UHFFFAOYSA-N
XLogP19.26
TPSA227.77 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001485.36
LogP ≤ 519.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158832359?
The IUPAC name of CID 158832359 (CID 158832359) is not available.
What is the SMILES notation for CID 158832359?
The canonical SMILES for CID 158832359 is C.CCN(CC)Cc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.CCNCC.[B]P(C)n1nc(-c2nc3c(CN(CC)CC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.
What is the InChIKey of CID 158832359?
The InChIKey is ZYPPSCOCNBWRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BN6P.C28H26N6.C25H19BN5OP.C4H11N.CH4/c1-4-35(5-2)18-21-10-8-12-25-27(21)33-29(32-25)28-23-15-19(13-14-26(23)36(34-28)37(3)30)24-17-31-16-20-9-6-7-11-22(20)24;1-3-34(4-2)17-20-9-7-11-25-26(20)31-28(30-25)27-22-14-18(12-13-24(22)32-33-27)23-16-29-15-19-8-5-6-10-21(19)23;1-33(26)31-22-10-9-15(20-13-27-12-16-5-2-3-7-18(16)20)11-19(22)24(30-31)25-28-21-8-4-6-17(14-32)23(21)29-25;1-3-5-4-2;/h6-17H,4-5,18H2,1-3H3,(H,32,33);5-16H,3-4,17H2,1-2H3,(H,30,31)(H,32,33);2-13,32H,14H2,1H3,(H,28,29);5H,3-4H2,1-2H3;1H4.
What are the key properties of CID 158832359?
CID 158832359 has a molecular weight of 1485.36 g/mol, XLogP of 19.26, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158832359 is sourced from PubChem (CID 158832359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).