CID 167114981

C94H62N4 — CID 167114981

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)c1c3c4c5c(c(C#N)cc4n4c6cc(C#N)c7c(c6c(c6c8cc(C(C)(C)C)ccc8n2c16)c34)C1(CC72c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21)C1(CC52c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21
InChIInChI=1S/C94H62N4/c1-89(2,3)53-39-41-73-63(45-53)77-81-79-75(43-51(47-95)83-85(79)93(69-35-19-11-27-59(69)60-28-12-20-36-70(60)93)49-91(83)65-31-15-7-23-55(65)56-24-8-16-32-66(56)91)98-76-44-52(48-96)84-86(80(76)82(88(81)98)78-64-46-54(90(4,5)6)40-42-74(64)97(73)87(77)78)94(71-37-21-13-29-61(71)62-30-14-22-38-72(62)94)50-92(84)67-33-17-9-25-57(67)58-26-10-18-34-68(58)92/h7-46H,49-50H2,1-6H3
InChIKeyKXLLTWDUQJFXFI-UHFFFAOYSA-N
MW1247.56 g/mol
LogP22.39
Rot. Bonds

About CID 167114981

CID 167114981 (PubChem CID 167114981) has the molecular formula C94H62N4 and a molecular weight of 1247.56 g/mol.

Molecular Properties

Compound NameCID 167114981
PubChem CID167114981
Molecular FormulaC94H62N4
Molecular Weight1247.56 g/mol
Exact Mass1246.50
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)c1c3c4c5c(c(C#N)cc4n4c6cc(C#N)c7c(c6c(c6c8cc(C(C)(C)C)ccc8n2c16)c34)C1(CC72c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21)C1(CC52c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21
InChIInChI=1S/C94H62N4/c1-89(2,3)53-39-41-73-63(45-53)77-81-79-75(43-51(47-95)83-85(79)93(69-35-19-11-27-59(69)60-28-12-20-36-70(60)93)49-91(83)65-31-15-7-23-55(65)56-24-8-16-32-66(56)91)98-76-44-52(48-96)84-86(80(76)82(88(81)98)78-64-46-54(90(4,5)6)40-42-74(64)97(73)87(77)78)94(71-37-21-13-29-61(71)62-30-14-22-38-72(62)94)50-92(84)67-33-17-9-25-57(67)58-26-10-18-34-68(58)92/h7-46H,49-50H2,1-6H3
InChIKeyKXLLTWDUQJFXFI-UHFFFAOYSA-N
XLogP22.39
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.56
LogP ≤ 522.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 169156606
CID 169156606
CID 164528770
CID 164528770
19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile
CID 176770882
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
4-(3,6-ditert-butylcarbazol-9-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 177115147
12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene
CID 167153491
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
6-tert-butyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 176726906
21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile
CID 167115275
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
5,10-ditert-butyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 102489233

Frequently Asked Questions

What is the IUPAC name of CID 167114981?
The IUPAC name of CID 167114981 (CID 167114981) is not available.
What is the SMILES notation for CID 167114981?
The canonical SMILES for CID 167114981 is CC(C)(C)c1ccc2c(c1)c1c3c4c5c(c(C#N)cc4n4c6cc(C#N)c7c(c6c(c6c8cc(C(C)(C)C)ccc8n2c16)c34)C1(CC72c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21)C1(CC52c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21.
What is the InChIKey of CID 167114981?
The InChIKey is KXLLTWDUQJFXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H62N4/c1-89(2,3)53-39-41-73-63(45-53)77-81-79-75(43-51(47-95)83-85(79)93(69-35-19-11-27-59(69)60-28-12-20-36-70(60)93)49-91(83)65-31-15-7-23-55(65)56-24-8-16-32-66(56)91)98-76-44-52(48-96)84-86(80(76)82(88(81)98)78-64-46-54(90(4,5)6)40-42-74(64)97(73)87(77)78)94(71-37-21-13-29-61(71)62-30-14-22-38-72(62)94)50-92(84)67-33-17-9-25-57(67)58-26-10-18-34-68(58)92/h7-46H,49-50H2,1-6H3.
What are the key properties of CID 167114981?
CID 167114981 has a molecular weight of 1247.56 g/mol, XLogP of 22.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167114981 is sourced from PubChem (CID 167114981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).