CID 176770831

C83H66N4 — CID 176770831

IUPAC—
SMILESC/C1=C/C=C\C=CC2(C)c3ccccc3C1(C)c1c2c(C#N)cc2c1c1cc3c(c4c5cc6c(cc5n2c14)c1c2c(cc4c5c7c(c(C#N)cc5n6c41)C1(C)c4ccccc4C7(C)c4ccccc41)C1CC4CC(C1)CC2C4)C1CC2CC(CC3C2)C1
InChIInChI=1S/C83H66N4/c1-41-15-7-6-14-22-80(2)58-16-8-9-17-59(58)81(41,3)76-70-56-35-52-46-25-42-23-43(26-46)30-48(29-42)68(52)72-54-38-65-55(37-64(54)86(78(56)72)66(70)33-50(39-84)74(76)80)73-69-49-31-44-24-45(32-49)28-47(27-44)53(69)36-57-71-67(87(65)79(57)73)34-51(40-85)75-77(71)83(5)62-20-12-10-18-60(62)82(75,4)61-19-11-13-21-63(61)83/h6-22,33-38,42-49H,23-32H2,1-5H3/b7-6-,22-14?,41-15-
InChIKeyURGIBGPTHTWWEG-GRPNTZDDSA-N
MW1119.47 g/mol
LogP19.85
Rot. Bonds

About CID 176770831

CID 176770831 (PubChem CID 176770831) has the molecular formula C83H66N4 and a molecular weight of 1119.47 g/mol.

Molecular Properties

Compound NameCID 176770831
PubChem CID176770831
Molecular FormulaC83H66N4
Molecular Weight1119.47 g/mol
Exact Mass1118.53
IUPAC Name—
SMILESC/C1=C/C=C\C=CC2(C)c3ccccc3C1(C)c1c2c(C#N)cc2c1c1cc3c(c4c5cc6c(cc5n2c14)c1c2c(cc4c5c7c(c(C#N)cc5n6c41)C1(C)c4ccccc4C7(C)c4ccccc41)C1CC4CC(C1)CC2C4)C1CC2CC(CC3C2)C1
InChIInChI=1S/C83H66N4/c1-41-15-7-6-14-22-80(2)58-16-8-9-17-59(58)81(41,3)76-70-56-35-52-46-25-42-23-43(26-46)30-48(29-42)68(52)72-54-38-65-55(37-64(54)86(78(56)72)66(70)33-50(39-84)74(76)80)73-69-49-31-44-24-45(32-49)28-47(27-44)53(69)36-57-71-67(87(65)79(57)73)34-51(40-85)75-77(71)83(5)62-20-12-10-18-60(62)82(75,4)61-19-11-13-21-63(61)83/h6-22,33-38,42-49H,23-32H2,1-5H3/b7-6-,22-14?,41-15-
InChIKeyURGIBGPTHTWWEG-GRPNTZDDSA-N
XLogP19.85
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.47
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,11,18,28-tetramethyl-23-azatridecacyclo[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(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171410726
17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile
CID 171410961
34-oxospiro[30-azatetradecacyclo[33.6.6.15,30.119,23.121,25.02,33.04,31.07,15.08,13.017,29.018,26.036,41.042,47.016,48]pentaconta-2(33),3,5,7(15),8,10,12,16(48),17(29),18(26),27,31,36,38,40,42,44,46-octadecaene-14,9'-fluorene]-27-carbonitrile
CID 171410867
16,18-bis(2,6-dimethylphenyl)-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15(33),16,18,20(32),21(29),30-nonaene-4,30-dicarbonitrile
CID 171411018
6,6,13,13,23,23,30,30-octamethyl-1-azanonacyclo[18.14.1.02,15.05,14.07,12.016,35.021,34.022,31.024,29]pentatriaconta-2(15),3,5(14),7,9,11,16(35),17,19,21(34),22(31),24,26,28,32-pentadecaene-4,32-dicarbonitrile
CID 164528579
CID 169156606
CID 169156606
21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
CID 169156584
21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
CID 176770695
20,22-dimethyl-15,39-diazatetradecacyclo[24.15.1.14,8.16,10.120,22.128,32.02,14.03,11.015,42.016,25.018,23.027,40.033,38.039,43]hexatetraconta-1(41),2(14),3(11),12,16,18(23),24,26(42),27(40),28,30,32(43),33,35,37-pentadecaen-19-one
CID 167125481
11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile
CID 167115119
6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile
CID 176770839
CID 164527905
CID 164527905

Frequently Asked Questions

What is the IUPAC name of CID 176770831?
The IUPAC name of CID 176770831 (CID 176770831) is not available.
What is the SMILES notation for CID 176770831?
The canonical SMILES for CID 176770831 is C/C1=C/C=C\C=CC2(C)c3ccccc3C1(C)c1c2c(C#N)cc2c1c1cc3c(c4c5cc6c(cc5n2c14)c1c2c(cc4c5c7c(c(C#N)cc5n6c41)C1(C)c4ccccc4C7(C)c4ccccc41)C1CC4CC(C1)CC2C4)C1CC2CC(CC3C2)C1.
What is the InChIKey of CID 176770831?
The InChIKey is URGIBGPTHTWWEG-GRPNTZDDSA-N. The full InChI is InChI=1S/C83H66N4/c1-41-15-7-6-14-22-80(2)58-16-8-9-17-59(58)81(41,3)76-70-56-35-52-46-25-42-23-43(26-46)30-48(29-42)68(52)72-54-38-65-55(37-64(54)86(78(56)72)66(70)33-50(39-84)74(76)80)73-69-49-31-44-24-45(32-49)28-47(27-44)53(69)36-57-71-67(87(65)79(57)73)34-51(40-85)75-77(71)83(5)62-20-12-10-18-60(62)82(75,4)61-19-11-13-21-63(61)83/h6-22,33-38,42-49H,23-32H2,1-5H3/b7-6-,22-14?,41-15-.
What are the key properties of CID 176770831?
CID 176770831 has a molecular weight of 1119.47 g/mol, XLogP of 19.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176770831 is sourced from PubChem (CID 176770831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).