CID 169156606

C88H50N4 — CID 169156606

IUPAC—
SMILESN#Cc1cc2c(c3c1C1(CCC34c3ccccc3-c3ccccc34)c3ccccc3-c3ccccc31)c1cccc3c4cc5c(cc4n2c31)c1cccc2c3c4c(c(C#N)cc3n5c12)C1(CCC42c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21
InChIInChI=1S/C88H50N4/c89-47-49-43-75-77(81-79(49)85(65-31-9-1-19-51(65)52-20-2-10-32-66(52)85)39-41-87(81)69-35-13-5-23-55(69)56-24-6-14-36-70(56)87)61-29-17-27-59-63-46-74-64(45-73(63)91(75)83(59)61)60-28-18-30-62-78-76(92(74)84(60)62)44-50(48-90)80-82(78)88(71-37-15-7-25-57(71)58-26-8-16-38-72(58)88)42-40-86(80)67-33-11-3-21-53(67)54-22-4-12-34-68(54)86/h1-38,43-46H,39-42H2
InChIKeyFQZVRALVBCWRHY-UHFFFAOYSA-N
MW1163.40 g/mol
LogP20.58
Rot. Bonds

About CID 169156606

CID 169156606 (PubChem CID 169156606) has the molecular formula C88H50N4 and a molecular weight of 1163.40 g/mol.

Molecular Properties

Compound NameCID 169156606
PubChem CID169156606
Molecular FormulaC88H50N4
Molecular Weight1163.40 g/mol
Exact Mass1162.40
IUPAC Name—
SMILESN#Cc1cc2c(c3c1C1(CCC34c3ccccc3-c3ccccc34)c3ccccc3-c3ccccc31)c1cccc3c4cc5c(cc4n2c31)c1cccc2c3c4c(c(C#N)cc3n5c12)C1(CCC42c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21
InChIInChI=1S/C88H50N4/c89-47-49-43-75-77(81-79(49)85(65-31-9-1-19-51(65)52-20-2-10-32-66(52)85)39-41-87(81)69-35-13-5-23-55(69)56-24-6-14-36-70(56)87)61-29-17-27-59-63-46-74-64(45-73(63)91(75)83(59)61)60-28-18-30-62-78-76(92(74)84(60)62)44-50(48-90)80-82(78)88(71-37-15-7-25-57(71)58-26-8-16-38-72(58)88)42-40-86(80)67-33-11-3-21-53(67)54-22-4-12-34-68(54)86/h1-38,43-46H,39-42H2
InChIKeyFQZVRALVBCWRHY-UHFFFAOYSA-N
XLogP20.58
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.40
LogP ≤ 520.58
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
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 167114981
CID 167114981
6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile
CID 171411087
18,37-ditert-butyl-10,13,29,32-tetramethyl-5,24-diazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6(15),7,9(14),16,18,20(41),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile
CID 176770822
11,11,23,23-tetramethyl-1-azanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2,4(12),5,7,9,13,15(33),16,18,20,22(30),24,26,28,31-pentadecaene
CID 146376476
17,17-dimethyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2(7),3,5,9(14),10,12,15(26),16(24),18,20,22-dodecaene-5,11-dicarbonitrile
CID 164528712
CID 167115233
CID 167115233
5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene
CID 170210969
spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]
CID 176726901
CID 164528770
CID 164528770
8-N,23-N-bis(9,9-dimethylfluoren-3-yl)-8-N,23-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 138745094

Frequently Asked Questions

What is the IUPAC name of CID 169156606?
The IUPAC name of CID 169156606 (CID 169156606) is not available.
What is the SMILES notation for CID 169156606?
The canonical SMILES for CID 169156606 is N#Cc1cc2c(c3c1C1(CCC34c3ccccc3-c3ccccc34)c3ccccc3-c3ccccc31)c1cccc3c4cc5c(cc4n2c31)c1cccc2c3c4c(c(C#N)cc3n5c12)C1(CCC42c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21.
What is the InChIKey of CID 169156606?
The InChIKey is FQZVRALVBCWRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H50N4/c89-47-49-43-75-77(81-79(49)85(65-31-9-1-19-51(65)52-20-2-10-32-66(52)85)39-41-87(81)69-35-13-5-23-55(69)56-24-6-14-36-70(56)87)61-29-17-27-59-63-46-74-64(45-73(63)91(75)83(59)61)60-28-18-30-62-78-76(92(74)84(60)62)44-50(48-90)80-82(78)88(71-37-15-7-25-57(71)58-26-8-16-38-72(58)88)42-40-86(80)67-33-11-3-21-53(67)54-22-4-12-34-68(54)86/h1-38,43-46H,39-42H2.
What are the key properties of CID 169156606?
CID 169156606 has a molecular weight of 1163.40 g/mol, XLogP of 20.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169156606 is sourced from PubChem (CID 169156606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).