CID 174017766

C44H38BN2O2 — CID 174017766

IUPAC—
SMILESCc1cc(-c2cccc3c2[nH]c2c4ccccc4oc32)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(oc3ccccc13)[B]2
InChIInChI=1S/C44H38BN2O2/c1-24-20-30(26-14-11-15-29-38(26)46-39-27-12-7-9-16-35(27)48-41(29)39)37-34(21-24)47(40-28-13-8-10-17-36(28)49-42(40)45-37)33-23-32-31(22-25(33)2)43(3,4)18-19-44(32,5)6/h7-17,20-23,46H,18-19H2,1-6H3
InChIKeyTZYITYNBSCMFRE-UHFFFAOYSA-N
MW637.61 g/mol
LogP10.88
Rot. Bonds2

About CID 174017766

CID 174017766 (PubChem CID 174017766) has the molecular formula C44H38BN2O2 and a molecular weight of 637.61 g/mol.

Molecular Properties

Compound NameCID 174017766
PubChem CID174017766
Molecular FormulaC44H38BN2O2
Molecular Weight637.61 g/mol
Exact Mass637.30
IUPAC Name—
SMILESCc1cc(-c2cccc3c2[nH]c2c4ccccc4oc32)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(oc3ccccc13)[B]2
InChIInChI=1S/C44H38BN2O2/c1-24-20-30(26-14-11-15-29-38(26)46-39-27-12-7-9-16-35(27)48-41(29)39)37-34(21-24)47(40-28-13-8-10-17-36(28)49-42(40)45-37)33-23-32-31(22-25(33)2)43(3,4)18-19-44(32,5)6/h7-17,20-23,46H,18-19H2,1-6H3
InChIKeyTZYITYNBSCMFRE-UHFFFAOYSA-N
XLogP10.88
TPSA45.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174152065
CID 174152065
CID 174018263
CID 174018263
CID 174018042
CID 174018042
7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene
CID 174015786
CID 174016248
CID 174016248
CID 174018023
CID 174018023
CID 174017437
CID 174017437
16-dibenzofuran-4-yl-5,5,12,12,19,26,26,33,33-nonamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 167392727
CID 174133420
CID 174133420
CID 174018267
CID 174018267
5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene
CID 174125467
CID 174017433
CID 174017433

Frequently Asked Questions

What is the IUPAC name of CID 174017766?
The IUPAC name of CID 174017766 (CID 174017766) is not available.
What is the SMILES notation for CID 174017766?
The canonical SMILES for CID 174017766 is Cc1cc(-c2cccc3c2[nH]c2c4ccccc4oc32)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(oc3ccccc13)[B]2.
What is the InChIKey of CID 174017766?
The InChIKey is TZYITYNBSCMFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38BN2O2/c1-24-20-30(26-14-11-15-29-38(26)46-39-27-12-7-9-16-35(27)48-41(29)39)37-34(21-24)47(40-28-13-8-10-17-36(28)49-42(40)45-37)33-23-32-31(22-25(33)2)43(3,4)18-19-44(32,5)6/h7-17,20-23,46H,18-19H2,1-6H3.
What are the key properties of CID 174017766?
CID 174017766 has a molecular weight of 637.61 g/mol, XLogP of 10.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017766 is sourced from PubChem (CID 174017766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).