CID 156896418

C42H26BN3Rb2 — CID 156896418

IUPAC—
SMILES[Rb+].[Rb+].[c-]1ccc2c(c1)c1c[c-]cc3c1n2B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc-3c21
InChIInChI=1S/C42H26BN3.2Rb/c1-4-15-29(16-5-1)44(30-17-6-2-7-18-30)32-27-36-35-23-14-22-34-33-21-10-12-25-38(33)46(42(34)35)43-37-24-11-13-26-39(37)45(40(28-32)41(36)43)31-19-8-3-9-20-31;;/h1-9,11-13,15-28H;;/q-2;2*+1
InChIKeyVFRBLAQVJISZMP-UHFFFAOYSA-N
MW754.44 g/mol
LogP3.29
Rot. Bonds4

About CID 156896418

CID 156896418 (PubChem CID 156896418) has the molecular formula C42H26BN3Rb2 and a molecular weight of 754.44 g/mol.

Molecular Properties

Compound NameCID 156896418
PubChem CID156896418
Molecular FormulaC42H26BN3Rb2
Molecular Weight754.44 g/mol
Exact Mass753.05
IUPAC Name—
SMILES[Rb+].[Rb+].[c-]1ccc2c(c1)c1c[c-]cc3c1n2B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc-3c21
InChIInChI=1S/C42H26BN3.2Rb/c1-4-15-29(16-5-1)44(30-17-6-2-7-18-30)32-27-36-35-23-14-22-34-33-21-10-12-25-38(33)46(42(34)35)43-37-24-11-13-26-39(37)45(40(28-32)41(36)43)31-19-8-3-9-20-31;;/h1-9,11-13,15-28H;;/q-2;2*+1
InChIKeyVFRBLAQVJISZMP-UHFFFAOYSA-N
XLogP3.29
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 156896418 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine
CID 172507889
6,11-ditert-butyl-N,N-diphenyl-26-thia-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,20,22,24,27,29,31(33)-pentadecaen-16-amine
CID 174127294
27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine
CID 156896424
23,30-ditert-butyl-19-(3,5-diphenylphenyl)-N,N-diphenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaen-16-amine
CID 168776151
16-(3,5-ditert-butylphenyl)-5,12-dimethyl-N,N-diphenyl-16,37-diaza-1-boradecacyclo[19.16.1.122,30.02,15.04,13.06,11.017,38.024,29.031,36.037,39]nonatriaconta-2,4,6,8,10,12,14,17,19,21(38),22,24,26,28,30(39),31,33,35-octadecaen-19-amine
CID 168775938
N,N-diphenyl-7-thia-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.027,32.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25,27,29,31,33-heptadecaen-17-amine
CID 174016521
N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine
CID 156896396
N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine
CID 174125056
N,N,5,12,16,22-hexakis-phenyl-5,12,16,22-tetraza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654379
N,N,12,18,22,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine
CID 159024197
8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine
CID 167378171
15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine
CID 170525378

Frequently Asked Questions

What is the IUPAC name of CID 156896418?
The IUPAC name of CID 156896418 (CID 156896418) is not available.
What is the SMILES notation for CID 156896418?
The canonical SMILES for CID 156896418 is [Rb+].[Rb+].[c-]1ccc2c(c1)c1c[c-]cc3c1n2B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc-3c21.
What is the InChIKey of CID 156896418?
The InChIKey is VFRBLAQVJISZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26BN3.2Rb/c1-4-15-29(16-5-1)44(30-17-6-2-7-18-30)32-27-36-35-23-14-22-34-33-21-10-12-25-38(33)46(42(34)35)43-37-24-11-13-26-39(37)45(40(28-32)41(36)43)31-19-8-3-9-20-31;;/h1-9,11-13,15-28H;;/q-2;2*+1.
What are the key properties of CID 156896418?
CID 156896418 has a molecular weight of 754.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156896418 is sourced from PubChem (CID 156896418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).