CID 164528770

C80H53N3 — CID 164528770

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)-c1c(c(C#N)cc3c1c1cc4c(c5c6c7c(c(C#N)cc6n3c15)C1(c3ccccc3-c3ccccc31)c1ccc(C(C)(C)C)cc1-7)C1c3ccccc3C4c3ccccc31)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C80H53N3/c1-77(2,3)44-31-33-62-54(37-44)70-68-57-39-56-66-50-23-7-9-25-52(50)67(53-26-10-8-24-51(53)66)69(56)73-72-65(83(76(57)73)64(68)35-42(40-81)74(70)79(62)58-27-15-11-19-46(58)47-20-12-16-28-59(47)79)36-43(41-82)75-71(72)55-38-45(78(4,5)6)32-34-63(55)80(75)60-29-17-13-21-48(60)49-22-14-18-30-61(49)80/h7-39,66-67H,1-6H3
InChIKeyRKRAMAHQEQNMQK-UHFFFAOYSA-N
MW1056.32 g/mol
LogP18.85
Rot. Bonds

About CID 164528770

CID 164528770 (PubChem CID 164528770) has the molecular formula C80H53N3 and a molecular weight of 1056.32 g/mol.

Molecular Properties

Compound NameCID 164528770
PubChem CID164528770
Molecular FormulaC80H53N3
Molecular Weight1056.32 g/mol
Exact Mass1055.42
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)-c1c(c(C#N)cc3c1c1cc4c(c5c6c7c(c(C#N)cc6n3c15)C1(c3ccccc3-c3ccccc31)c1ccc(C(C)(C)C)cc1-7)C1c3ccccc3C4c3ccccc31)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C80H53N3/c1-77(2,3)44-31-33-62-54(37-44)70-68-57-39-56-66-50-23-7-9-25-52(50)67(53-26-10-8-24-51(53)66)69(56)73-72-65(83(76(57)73)64(68)35-42(40-81)74(70)79(62)58-27-15-11-19-46(58)47-20-12-16-28-59(47)79)36-43(41-82)75-71(72)55-38-45(78(4,5)6)32-34-63(55)80(75)60-29-17-13-21-48(60)49-22-14-18-30-61(49)80/h7-39,66-67H,1-6H3
InChIKeyRKRAMAHQEQNMQK-UHFFFAOYSA-N
XLogP18.85
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.32
LogP ≤ 518.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
CID 167114981
CID 167114981
33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile
CID 176770789
13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile
CID 171410730
45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile
CID 164528644
25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile
CID 167115286
CID 169156606
CID 169156606
36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile
CID 171410842
26-tert-butyl-17,20-dimethyl-6-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-16-oxo-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9,11(29),13,15(21),22,24(51),25,27,30,34,38,40,42,44,46,48-henicosaene-35-carbonitrile
CID 176762954
22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile
CID 167115171
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
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536

Frequently Asked Questions

What is the IUPAC name of CID 164528770?
The IUPAC name of CID 164528770 (CID 164528770) is not available.
What is the SMILES notation for CID 164528770?
The canonical SMILES for CID 164528770 is CC(C)(C)c1ccc2c(c1)-c1c(c(C#N)cc3c1c1cc4c(c5c6c7c(c(C#N)cc6n3c15)C1(c3ccccc3-c3ccccc31)c1ccc(C(C)(C)C)cc1-7)C1c3ccccc3C4c3ccccc31)C21c2ccccc2-c2ccccc21.
What is the InChIKey of CID 164528770?
The InChIKey is RKRAMAHQEQNMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H53N3/c1-77(2,3)44-31-33-62-54(37-44)70-68-57-39-56-66-50-23-7-9-25-52(50)67(53-26-10-8-24-51(53)66)69(56)73-72-65(83(76(57)73)64(68)35-42(40-81)74(70)79(62)58-27-15-11-19-46(58)47-20-12-16-28-59(47)79)36-43(41-82)75-71(72)55-38-45(78(4,5)6)32-34-63(55)80(75)60-29-17-13-21-48(60)49-22-14-18-30-61(49)80/h7-39,66-67H,1-6H3.
What are the key properties of CID 164528770?
CID 164528770 has a molecular weight of 1056.32 g/mol, XLogP of 18.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164528770 is sourced from PubChem (CID 164528770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).