CID 159373912

C95H74B2ClN10O2 — CID 159373912

IUPAC—
SMILESC.CC1(C)OB(c2cccc(-c3c(-c4ccccc4)nn4c(-c5ccccc5)cc5ccccc5c34)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.[B].c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C44H29N5.C35H31BN2O2.C15H10ClN3.CH4.B/c1-5-16-30(17-6-1)38-29-34-24-13-14-27-37(34)41-39(40(48-49(38)41)31-18-7-2-8-19-31)35-25-15-26-36(28-35)44-46-42(32-20-9-3-10-21-32)45-43(47-44)33-22-11-4-12-23-33;1-34(2)35(3,4)40-36(39-34)28-20-13-19-27(22-28)31-32(25-16-9-6-10-17-25)37-38-30(24-14-7-5-8-15-24)23-26-18-11-12-21-29(26)33(31)38;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;;/h1-29H;5-23H,1-4H3;1-10H;1H4;
InChIKeyDMCOYILUMVPNLL-UHFFFAOYSA-N
MW1444.78 g/mol
LogP22.58
Rot. Bonds12

About CID 159373912

CID 159373912 (PubChem CID 159373912) has the molecular formula C95H74B2ClN10O2 and a molecular weight of 1444.78 g/mol.

Molecular Properties

Compound NameCID 159373912
PubChem CID159373912
Molecular FormulaC95H74B2ClN10O2
Molecular Weight1444.78 g/mol
Exact Mass1443.59
IUPAC Name—
SMILESC.CC1(C)OB(c2cccc(-c3c(-c4ccccc4)nn4c(-c5ccccc5)cc5ccccc5c34)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.[B].c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C44H29N5.C35H31BN2O2.C15H10ClN3.CH4.B/c1-5-16-30(17-6-1)38-29-34-24-13-14-27-37(34)41-39(40(48-49(38)41)31-18-7-2-8-19-31)35-25-15-26-36(28-35)44-46-42(32-20-9-3-10-21-32)45-43(47-44)33-22-11-4-12-23-33;1-34(2)35(3,4)40-36(39-34)28-20-13-19-27(22-28)31-32(25-16-9-6-10-17-25)37-38-30(24-14-7-5-8-15-24)23-26-18-11-12-21-29(26)33(31)38;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;;/h1-29H;5-23H,1-4H3;1-10H;1H4;
InChIKeyDMCOYILUMVPNLL-UHFFFAOYSA-N
XLogP22.58
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.78
LogP ≤ 522.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159373912?
The IUPAC name of CID 159373912 (CID 159373912) is not available.
What is the SMILES notation for CID 159373912?
The canonical SMILES for CID 159373912 is C.CC1(C)OB(c2cccc(-c3c(-c4ccccc4)nn4c(-c5ccccc5)cc5ccccc5c34)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.[B].c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)n2)cc1.
What is the InChIKey of CID 159373912?
The InChIKey is DMCOYILUMVPNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5.C35H31BN2O2.C15H10ClN3.CH4.B/c1-5-16-30(17-6-1)38-29-34-24-13-14-27-37(34)41-39(40(48-49(38)41)31-18-7-2-8-19-31)35-25-15-26-36(28-35)44-46-42(32-20-9-3-10-21-32)45-43(47-44)33-22-11-4-12-23-33;1-34(2)35(3,4)40-36(39-34)28-20-13-19-27(22-28)31-32(25-16-9-6-10-17-25)37-38-30(24-14-7-5-8-15-24)23-26-18-11-12-21-29(26)33(31)38;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;;/h1-29H;5-23H,1-4H3;1-10H;1H4;.
What are the key properties of CID 159373912?
CID 159373912 has a molecular weight of 1444.78 g/mol, XLogP of 22.58, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159373912 is sourced from PubChem (CID 159373912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).