CID 174133444

C61H42BN2O2 — CID 174133444

IUPAC—
SMILESCC(C)(C)c1ccc(N2c3c(oc4ccccc34)[B]c3c(-c4cccc5c4Nc4ccccc4C54c5ccccc5-c5ccccc54)cc4c(oc5ccccc54)c32)c(-c2ccccc2)c1
InChIInChI=1S/C61H42BN2O2/c1-60(2,3)37-32-33-51(43(34-37)36-18-5-4-6-19-36)64-56-42-23-10-16-31-53(42)66-59(56)62-54-44(35-45-40-22-9-15-30-52(40)65-58(45)57(54)64)41-24-17-28-49-55(41)63-50-29-14-13-27-48(50)61(49)46-25-11-7-20-38(46)39-21-8-12-26-47(39)61/h4-35,63H,1-3H3
InChIKeyPBAUDQZJGYUETN-UHFFFAOYSA-N
MW845.83 g/mol
LogP14.82
Rot. Bonds3

About CID 174133444

CID 174133444 (PubChem CID 174133444) has the molecular formula C61H42BN2O2 and a molecular weight of 845.83 g/mol.

Molecular Properties

Compound NameCID 174133444
PubChem CID174133444
Molecular FormulaC61H42BN2O2
Molecular Weight845.83 g/mol
Exact Mass845.33
IUPAC Name—
SMILESCC(C)(C)c1ccc(N2c3c(oc4ccccc34)[B]c3c(-c4cccc5c4Nc4ccccc4C54c5ccccc5-c5ccccc54)cc4c(oc5ccccc54)c32)c(-c2ccccc2)c1
InChIInChI=1S/C61H42BN2O2/c1-60(2,3)37-32-33-51(43(34-37)36-18-5-4-6-19-36)64-56-42-23-10-16-31-53(42)66-59(56)62-54-44(35-45-40-22-9-15-30-52(40)65-58(45)57(54)64)41-24-17-28-49-55(41)63-50-29-14-13-27-48(50)61(49)46-25-11-7-20-38(46)39-21-8-12-26-47(39)61/h4-35,63H,1-3H3
InChIKeyPBAUDQZJGYUETN-UHFFFAOYSA-N
XLogP14.82
TPSA41.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.83
LogP ≤ 514.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174152065
CID 174152065
11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene
CID 174130546
13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene
CID 174130541
2',7'-ditert-butyl-N,N-bis(4-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-4'-amine
CID 170535488
CID 174126446
CID 174126446
21-(4-tert-butyl-2-dibenzofuran-4-ylphenyl)-15-(4-tert-butylphenyl)-25-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-xanthene]
CID 176650700
11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 176873566
13-(4-tert-butyl-2-phenylphenyl)spiro[9,15-dioxa-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.03,8.012,37.014,22.016,21.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(22),16,18,20,25,27,29,32,34,36(38)-hexadecaene-31,9'-fluorene]
CID 174130560
11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 176873835
11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-23,37-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14(40),15,17,19,21,24,27(39),28,30(38),31,33,35-pentadecaene
CID 174130634
27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene
CID 174128346
41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene
CID 174131480

Frequently Asked Questions

What is the IUPAC name of CID 174133444?
The IUPAC name of CID 174133444 (CID 174133444) is not available.
What is the SMILES notation for CID 174133444?
The canonical SMILES for CID 174133444 is CC(C)(C)c1ccc(N2c3c(oc4ccccc34)[B]c3c(-c4cccc5c4Nc4ccccc4C54c5ccccc5-c5ccccc54)cc4c(oc5ccccc54)c32)c(-c2ccccc2)c1.
What is the InChIKey of CID 174133444?
The InChIKey is PBAUDQZJGYUETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42BN2O2/c1-60(2,3)37-32-33-51(43(34-37)36-18-5-4-6-19-36)64-56-42-23-10-16-31-53(42)66-59(56)62-54-44(35-45-40-22-9-15-30-52(40)65-58(45)57(54)64)41-24-17-28-49-55(41)63-50-29-14-13-27-48(50)61(49)46-25-11-7-20-38(46)39-21-8-12-26-47(39)61/h4-35,63H,1-3H3.
What are the key properties of CID 174133444?
CID 174133444 has a molecular weight of 845.83 g/mol, XLogP of 14.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133444 is sourced from PubChem (CID 174133444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).