CID 174015799

C67H56BN2O2S — CID 174015799

IUPAC—
SMILESCc1ccc(Nc2ccc3c(c2-c2c4c(cc5c2oc2ccccc25)N(c2cc5c(cc2C)C(C)(C)CCC5(C)C)c2cc5c(cc2[B]4)Oc2ccccc2S5)-c2ccccc2C3(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C67H56BN2O2S/c1-38-26-28-50(43(32-38)40-18-10-9-11-19-40)69-51-29-27-46-60(42-21-12-14-22-45(42)67(46,7)8)61(51)62-63-54(34-44-41-20-13-15-23-55(41)72-64(44)62)70(52-35-48-47(33-39(52)2)65(3,4)30-31-66(48,5)6)53-37-59-57(36-49(53)68-63)71-56-24-16-17-25-58(56)73-59/h9-29,32-37,69H,30-31H2,1-8H3
InChIKeyLZBUZPDJSNEBMC-UHFFFAOYSA-N
MW964.08 g/mol
LogP17.63
Rot. Bonds5

About CID 174015799

CID 174015799 (PubChem CID 174015799) has the molecular formula C67H56BN2O2S and a molecular weight of 964.08 g/mol.

Molecular Properties

Compound NameCID 174015799
PubChem CID174015799
Molecular FormulaC67H56BN2O2S
Molecular Weight964.08 g/mol
Exact Mass963.42
IUPAC Name—
SMILESCc1ccc(Nc2ccc3c(c2-c2c4c(cc5c2oc2ccccc25)N(c2cc5c(cc2C)C(C)(C)CCC5(C)C)c2cc5c(cc2[B]4)Oc2ccccc2S5)-c2ccccc2C3(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C67H56BN2O2S/c1-38-26-28-50(43(32-38)40-18-10-9-11-19-40)69-51-29-27-46-60(42-21-12-14-22-45(42)67(46,7)8)61(51)62-63-54(34-44-41-20-13-15-23-55(41)72-64(44)62)70(52-35-48-47(33-39(52)2)65(3,4)30-31-66(48,5)6)53-37-59-57(36-49(53)68-63)71-56-24-16-17-25-58(56)73-59/h9-29,32-37,69H,30-31H2,1-8H3
InChIKeyLZBUZPDJSNEBMC-UHFFFAOYSA-N
XLogP17.63
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.08
LogP ≤ 517.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174015816
CID 174015816
CID 174015783
CID 174015783
2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene
CID 174129333
CID 174133481
CID 174133481
CID 174017437
CID 174017437
26-(4-tert-butyl-2-phenylphenyl)-15,15-dimethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10,31,38-trioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.014,22.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14(22),16,18,20,23,28,30(39),32,34,36,40-octadecaene
CID 174129288
CID 174017078
CID 174017078
2-(4-tert-butyl-2-phenylphenyl)-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-13,25-dioxa-32-thia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.06,14.07,12.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4,6(14),7,9,11,16(36),17,19,22,24(33),26,28,30,34-pentadecaen-18-amine
CID 174125667
CID 174133420
CID 174133420
CID 174133044
CID 174133044
29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-10,40-dioxa-33-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene
CID 174129573
CID 174014741
CID 174014741

Frequently Asked Questions

What is the IUPAC name of CID 174015799?
The IUPAC name of CID 174015799 (CID 174015799) is not available.
What is the SMILES notation for CID 174015799?
The canonical SMILES for CID 174015799 is Cc1ccc(Nc2ccc3c(c2-c2c4c(cc5c2oc2ccccc25)N(c2cc5c(cc2C)C(C)(C)CCC5(C)C)c2cc5c(cc2[B]4)Oc2ccccc2S5)-c2ccccc2C3(C)C)c(-c2ccccc2)c1.
What is the InChIKey of CID 174015799?
The InChIKey is LZBUZPDJSNEBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H56BN2O2S/c1-38-26-28-50(43(32-38)40-18-10-9-11-19-40)69-51-29-27-46-60(42-21-12-14-22-45(42)67(46,7)8)61(51)62-63-54(34-44-41-20-13-15-23-55(41)72-64(44)62)70(52-35-48-47(33-39(52)2)65(3,4)30-31-66(48,5)6)53-37-59-57(36-49(53)68-63)71-56-24-16-17-25-58(56)73-59/h9-29,32-37,69H,30-31H2,1-8H3.
What are the key properties of CID 174015799?
CID 174015799 has a molecular weight of 964.08 g/mol, XLogP of 17.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174015799 is sourced from PubChem (CID 174015799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).