CID 177078018

C84H56B4N6 — CID 177078018

IUPAC—
SMILESCc1cc(C)c(B2c3ccc4c5ccccc5n5c4c3-c3c4c(cc6c7ccccc7n2c36)N(c2ccccc2)c2cc3c(cc2B45)B2c4c(cc5c6ccccc6n6c5c4-c4c(ccc5c7ccccc7n2c45)B6c2c(C)cc(C)cc2C)N3c2ccccc2)c(C)c1
InChIInChI=1S/C84H56B4N6/c1-45-37-47(3)77(48(4)38-45)85-61-35-33-57-53-25-13-17-29-65(53)91-81(57)73(61)75-79-71(41-59-55-27-15-19-31-67(55)93(85)83(59)75)89(51-21-9-7-10-22-51)69-44-70-64(43-63(69)87(79)91)88-80-72(90(70)52-23-11-8-12-24-52)42-60-56-28-16-20-32-68(56)94-84(60)76(80)74-62(86(94)78-49(5)39-46(2)40-50(78)6)36-34-58-54-26-14-18-30-66(54)92(88)82(58)74/h7-44H,1-6H3
InChIKeyWLKSPGYNEIUJRD-UHFFFAOYSA-N
MW1192.66 g/mol
LogP14.74
Rot. Bonds4

About CID 177078018

CID 177078018 (PubChem CID 177078018) has the molecular formula C84H56B4N6 and a molecular weight of 1192.66 g/mol.

Molecular Properties

Compound NameCID 177078018
PubChem CID177078018
Molecular FormulaC84H56B4N6
Molecular Weight1192.66 g/mol
Exact Mass1192.49
IUPAC Name—
SMILESCc1cc(C)c(B2c3ccc4c5ccccc5n5c4c3-c3c4c(cc6c7ccccc7n2c36)N(c2ccccc2)c2cc3c(cc2B45)B2c4c(cc5c6ccccc6n6c5c4-c4c(ccc5c7ccccc7n2c45)B6c2c(C)cc(C)cc2C)N3c2ccccc2)c(C)c1
InChIInChI=1S/C84H56B4N6/c1-45-37-47(3)77(48(4)38-45)85-61-35-33-57-53-25-13-17-29-65(53)91-81(57)73(61)75-79-71(41-59-55-27-15-19-31-67(55)93(85)83(59)75)89(51-21-9-7-10-22-51)69-44-70-64(43-63(69)87(79)91)88-80-72(90(70)52-23-11-8-12-24-52)42-60-56-28-16-20-32-68(56)94-84(60)76(80)74-62(86(94)78-49(5)39-46(2)40-50(78)6)36-34-58-54-26-14-18-30-66(54)92(88)82(58)74/h7-44H,1-6H3
InChIKeyWLKSPGYNEIUJRD-UHFFFAOYSA-N
XLogP14.74
TPSA26.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.66
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 177078018 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

22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene
CID 168775773
28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene
CID 166527847
4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene
CID 168775924
18-methyl-13-phenyl-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14,16,18,22,24,26,28(34),29,31-pentadecaene
CID 174068817
5,17-di(carbazol-9-yl)-8,14-diphenyl-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 166005780
13,29-di(carbazol-9-yl)-10,26-bis(2,4,6-trimethylphenyl)-9,25-diaza-10,26-diboranonacyclo[16.14.1.12,9.03,8.011,16.019,24.025,33.027,32.017,34]tetratriaconta-1,3,5,7,11(16),12,14,17(34),18(33),19,21,23,27(32),28,30-pentadecaene
CID 171599814
7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene
CID 157149053
40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene
CID 168775698
16,22-di(carbazol-9-yl)-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 168775959
14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene
CID 171749712
5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene
CID 177077970
15-tert-butyl-19-phenyl-6-(2,4,6-trimethylphenyl)-2,12,19-triaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaene
CID 176590015

Frequently Asked Questions

What is the IUPAC name of CID 177078018?
The IUPAC name of CID 177078018 (CID 177078018) is not available.
What is the SMILES notation for CID 177078018?
The canonical SMILES for CID 177078018 is Cc1cc(C)c(B2c3ccc4c5ccccc5n5c4c3-c3c4c(cc6c7ccccc7n2c36)N(c2ccccc2)c2cc3c(cc2B45)B2c4c(cc5c6ccccc6n6c5c4-c4c(ccc5c7ccccc7n2c45)B6c2c(C)cc(C)cc2C)N3c2ccccc2)c(C)c1.
What is the InChIKey of CID 177078018?
The InChIKey is WLKSPGYNEIUJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56B4N6/c1-45-37-47(3)77(48(4)38-45)85-61-35-33-57-53-25-13-17-29-65(53)91-81(57)73(61)75-79-71(41-59-55-27-15-19-31-67(55)93(85)83(59)75)89(51-21-9-7-10-22-51)69-44-70-64(43-63(69)87(79)91)88-80-72(90(70)52-23-11-8-12-24-52)42-60-56-28-16-20-32-68(56)94-84(60)76(80)74-62(86(94)78-49(5)39-46(2)40-50(78)6)36-34-58-54-26-14-18-30-66(54)92(88)82(58)74/h7-44H,1-6H3.
What are the key properties of CID 177078018?
CID 177078018 has a molecular weight of 1192.66 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177078018 is sourced from PubChem (CID 177078018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).