CID 157103238

C76H88BN14O10 — CID 157103238

IUPAC—
SMILESCC.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C5CCOCC5)CC4)c4ncccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(OC=O)c4ncccc34)c12.NC1CCN(C2CCOCC2)CC1.[3H][B]O
InChIInChI=1S/C37H39N7O4.C27H21N5O4.C10H20N2O.C2H6.BH2O/c1-20-32(21(2)48-43-20)29-18-30-28(19-31(29)46-4)33-35(39-22(3)40-36(33)42-30)26-7-8-27(34-25(26)6-5-13-38-34)37(45)41-23-9-14-44(15-10-23)24-11-16-47-17-12-24;1-13-23(14(2)36-32-13)19-10-20-18(11-22(19)34-4)24-26(29-15(3)30-27(24)31-20)17-7-8-21(35-12-33)25-16(17)6-5-9-28-25;11-9-1-5-12(6-2-9)10-3-7-13-8-4-10;2*1-2/h5-8,13,18-19,23-24H,9-12,14-17H2,1-4H3,(H,41,45)(H,39,40,42);5-12H,1-4H3,(H,29,30,31);9-10H,1-8,11H2;1-2H3;1-2H/i;;;;1T
InChIKeySYMFGQFFQRXCEO-JKSKNYFNSA-N
MW1370.45 g/mol
LogP12.15
Rot. Bonds12

About CID 157103238

CID 157103238 (PubChem CID 157103238) has the molecular formula C76H88BN14O10 and a molecular weight of 1370.45 g/mol.

Molecular Properties

Compound NameCID 157103238
PubChem CID157103238
Molecular FormulaC76H88BN14O10
Molecular Weight1370.45 g/mol
Exact Mass1369.70
IUPAC Name—
SMILESCC.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C5CCOCC5)CC4)c4ncccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(OC=O)c4ncccc34)c12.NC1CCN(C2CCOCC2)CC1.[3H][B]O
InChIInChI=1S/C37H39N7O4.C27H21N5O4.C10H20N2O.C2H6.BH2O/c1-20-32(21(2)48-43-20)29-18-30-28(19-31(29)46-4)33-35(39-22(3)40-36(33)42-30)26-7-8-27(34-25(26)6-5-13-38-34)37(45)41-23-9-14-44(15-10-23)24-11-16-47-17-12-24;1-13-23(14(2)36-32-13)19-10-20-18(11-22(19)34-4)24-26(29-15(3)30-27(24)31-20)17-7-8-21(35-12-33)25-16(17)6-5-9-28-25;11-9-1-5-12(6-2-9)10-3-7-13-8-4-10;2*1-2/h5-8,13,18-19,23-24H,9-12,14-17H2,1-4H3,(H,41,45)(H,39,40,42);5-12H,1-4H3,(H,29,30,31);9-10H,1-8,11H2;1-2H3;1-2H/i;;;;1T
InChIKeySYMFGQFFQRXCEO-JKSKNYFNSA-N
XLogP12.15
TPSA306.03 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.45
LogP ≤ 512.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157103238?
The IUPAC name of CID 157103238 (CID 157103238) is not available.
What is the SMILES notation for CID 157103238?
The canonical SMILES for CID 157103238 is CC.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)NC4CCN(C5CCOCC5)CC4)c4ncccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(OC=O)c4ncccc34)c12.NC1CCN(C2CCOCC2)CC1.[3H][B]O.
What is the InChIKey of CID 157103238?
The InChIKey is SYMFGQFFQRXCEO-JKSKNYFNSA-N. The full InChI is InChI=1S/C37H39N7O4.C27H21N5O4.C10H20N2O.C2H6.BH2O/c1-20-32(21(2)48-43-20)29-18-30-28(19-31(29)46-4)33-35(39-22(3)40-36(33)42-30)26-7-8-27(34-25(26)6-5-13-38-34)37(45)41-23-9-14-44(15-10-23)24-11-16-47-17-12-24;1-13-23(14(2)36-32-13)19-10-20-18(11-22(19)34-4)24-26(29-15(3)30-27(24)31-20)17-7-8-21(35-12-33)25-16(17)6-5-9-28-25;11-9-1-5-12(6-2-9)10-3-7-13-8-4-10;2*1-2/h5-8,13,18-19,23-24H,9-12,14-17H2,1-4H3,(H,41,45)(H,39,40,42);5-12H,1-4H3,(H,29,30,31);9-10H,1-8,11H2;1-2H3;1-2H/i;;;;1T.
What are the key properties of CID 157103238?
CID 157103238 has a molecular weight of 1370.45 g/mol, XLogP of 12.15, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157103238 is sourced from PubChem (CID 157103238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).