CID 164527905

C80H63N3 — CID 164527905

IUPAC—
SMILESCC12c3ccccc3C(C)(c3ccccc31)c1c2ncc2c1c1cc3c4cc5c(cc4c4cc6c(cc4c3c3c4c7c(ncc4n2c13)C1(C)c2ccccc2C2(C)c3ccccc3C721)C1CC2CC(CC6C2)C1)C1CC2CC3CC5CC23C1
InChIInChI=1S/C80H63N3/c1-75-56-13-5-7-15-58(56)76(2,59-16-8-6-14-57(59)75)73-70(75)67-55-33-54-52-31-49-43-27-45-28-44-26-42(34-79(44,45)35-43)48(49)30-50(52)51-29-46-40-22-38-21-39(23-40)25-41(24-38)47(46)32-53(51)66(54)69-68-65(83(72(55)69)64(67)36-81-73)37-82-74-71(68)80-63-20-12-11-19-62(63)77(80,3)60-17-9-10-18-61(60)78(74,80)4/h5-20,29-33,36-45H,21-28,34-35H2,1-4H3
InChIKeyBTHVQWWSMJIKCT-UHFFFAOYSA-N
MW1066.40 g/mol
LogP18.44
Rot. Bonds

About CID 164527905

CID 164527905 (PubChem CID 164527905) has the molecular formula C80H63N3 and a molecular weight of 1066.40 g/mol.

Molecular Properties

Compound NameCID 164527905
PubChem CID164527905
Molecular FormulaC80H63N3
Molecular Weight1066.40 g/mol
Exact Mass1065.50
IUPAC Name—
SMILESCC12c3ccccc3C(C)(c3ccccc31)c1c2ncc2c1c1cc3c4cc5c(cc4c4cc6c(cc4c3c3c4c7c(ncc4n2c13)C1(C)c2ccccc2C2(C)c3ccccc3C721)C1CC2CC(CC6C2)C1)C1CC2CC3CC5CC23C1
InChIInChI=1S/C80H63N3/c1-75-56-13-5-7-15-58(56)76(2,59-16-8-6-14-57(59)75)73-70(75)67-55-33-54-52-31-49-43-27-45-28-44-26-42(34-79(44,45)35-43)48(49)30-50(52)51-29-46-40-22-38-21-39(23-40)25-41(24-38)47(46)32-53(51)66(54)69-68-65(83(72(55)69)64(67)36-81-73)37-82-74-71(68)80-63-20-12-11-19-62(63)77(80,3)60-17-9-10-18-61(60)78(74,80)4/h5-20,29-33,36-45H,21-28,34-35H2,1-4H3
InChIKeyBTHVQWWSMJIKCT-UHFFFAOYSA-N
XLogP18.44
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.40
LogP ≤ 518.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 164527905 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

1,11,25,35-tetramethyl-6-naphtho[2,3-b][1]benzofuran-6-yl-27,30,33-triazatetradecacyclo[33.6.6.14,8.02,34.03,31.09,29.010,26.011,18.012,17.018,25.019,24.036,41.042,47.030,48]octatetraconta-2,4(48),5,7,9,12,14,16,19,21,23,26,28,31,33,36,38,40,42,44,46-henicosaene
CID 164528228
17-(9,9-dimethylfluoren-4-yl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116406
17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one
CID 167116413
18-(9,9-dimethylfluoren-4-yl)-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene
CID 171402789
17-(2,6-dimethylphenyl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116470
36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene
CID 164528180
24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one
CID 167116489
1,11,18,28-tetramethyl-6-naphtho[2,3-b][1]benzofuran-6-yl-20,23,26-triazatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2,4(41),5,7,9,12,14,16,19,21,24,26,29,31,33,35,37,39,42,44,46-henicosaene
CID 171402930
16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene
CID 167116312
17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene
CID 164528184
46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile
CID 164528745
CID 176770831
CID 176770831

Frequently Asked Questions

What is the IUPAC name of CID 164527905?
The IUPAC name of CID 164527905 (CID 164527905) is not available.
What is the SMILES notation for CID 164527905?
The canonical SMILES for CID 164527905 is CC12c3ccccc3C(C)(c3ccccc31)c1c2ncc2c1c1cc3c4cc5c(cc4c4cc6c(cc4c3c3c4c7c(ncc4n2c13)C1(C)c2ccccc2C2(C)c3ccccc3C721)C1CC2CC(CC6C2)C1)C1CC2CC3CC5CC23C1.
What is the InChIKey of CID 164527905?
The InChIKey is BTHVQWWSMJIKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H63N3/c1-75-56-13-5-7-15-58(56)76(2,59-16-8-6-14-57(59)75)73-70(75)67-55-33-54-52-31-49-43-27-45-28-44-26-42(34-79(44,45)35-43)48(49)30-50(52)51-29-46-40-22-38-21-39(23-40)25-41(24-38)47(46)32-53(51)66(54)69-68-65(83(72(55)69)64(67)36-81-73)37-82-74-71(68)80-63-20-12-11-19-62(63)77(80,3)60-17-9-10-18-61(60)78(74,80)4/h5-20,29-33,36-45H,21-28,34-35H2,1-4H3.
What are the key properties of CID 164527905?
CID 164527905 has a molecular weight of 1066.40 g/mol, XLogP of 18.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164527905 is sourced from PubChem (CID 164527905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).