CID 139263135

C107H47N9 — CID 139263135

IUPAC—
SMILESCN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C(C)(C)C)c41)-c1cccc(C(C)(C)C)c1-3)c1c(C(C)(C)C)cccc21
InChIInChI=1S/C107H47N9/c1-103(2,3)30-17-11-14-26-33(30)100-111-97(26)110-99-29-22-24(20-21-25(29)95(109-99)108-96-27-15-12-18-31(104(4,5)6)34(27)101(112-96)115-102-35-28(98(113-100)114-102)16-13-19-32(35)105(7,8)9)94-107-92-85-77-65-57-48-39-37-36-38-42(39)51-58-56-47(38)49-45-40(36)43-44-41(37)46-50(48)63(65)71-69-55(46)53(44)61-60-52(43)54(45)68-70-62(49)64(56)76-78-66(58)67(59(51)57)79(77)88(92)87(78)90-83(76)81(70)84-74(68)72(60)80-73(61)75(69)86(82(71)85)93(107)89(80)91(84)106(90,107)23-116(94)10/h11-22,94H,23H2,1-10H3,(H2,108,109,110,111,112,113,114,115)
InChIKeyGDFJWYDVLVTDER-UHFFFAOYSA-N
MW1458.62 g/mol
LogP27.06
Rot. Bonds1

About CID 139263135

CID 139263135 (PubChem CID 139263135) has the molecular formula C107H47N9 and a molecular weight of 1458.62 g/mol.

Molecular Properties

Compound NameCID 139263135
PubChem CID139263135
Molecular FormulaC107H47N9
Molecular Weight1458.62 g/mol
Exact Mass1457.40
IUPAC Name—
SMILESCN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C(C)(C)C)c41)-c1cccc(C(C)(C)C)c1-3)c1c(C(C)(C)C)cccc21
InChIInChI=1S/C107H47N9/c1-103(2,3)30-17-11-14-26-33(30)100-111-97(26)110-99-29-22-24(20-21-25(29)95(109-99)108-96-27-15-12-18-31(104(4,5)6)34(27)101(112-96)115-102-35-28(98(113-100)114-102)16-13-19-32(35)105(7,8)9)94-107-92-85-77-65-57-48-39-37-36-38-42(39)51-58-56-47(38)49-45-40(36)43-44-41(37)46-50(48)63(65)71-69-55(46)53(44)61-60-52(43)54(45)68-70-62(49)64(56)76-78-66(58)67(59(51)57)79(77)88(92)87(78)90-83(76)81(70)84-74(68)72(60)80-73(61)75(69)86(82(71)85)93(107)89(80)91(84)106(90,107)23-116(94)10/h11-22,94H,23H2,1-10H3,(H2,108,109,110,111,112,113,114,115)
InChIKeyGDFJWYDVLVTDER-UHFFFAOYSA-N
XLogP27.06
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001458.62
LogP ≤ 527.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 139263147
CID 139263147
CID 139263140
CID 139263140
73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene
CID 101372362
CID 102176792
CID 102176792
2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol
CID 42612316
5,7,14,16,23,25,33,35-octatert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 137286322
38-ethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 58774070
5,8,14,17-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 177487099
7,23,33,49-tetratert-butyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.020,25.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18,20(25),21,23,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene
CID 137286351
6,15,25,34-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 135421171
6,15,25,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 137286393
barium(2+);2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135813649

Frequently Asked Questions

What is the IUPAC name of CID 139263135?
The IUPAC name of CID 139263135 (CID 139263135) is not available.
What is the SMILES notation for CID 139263135?
The canonical SMILES for CID 139263135 is CN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C(C)(C)C)c41)-c1cccc(C(C)(C)C)c1-3)c1c(C(C)(C)C)cccc21.
What is the InChIKey of CID 139263135?
The InChIKey is GDFJWYDVLVTDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H47N9/c1-103(2,3)30-17-11-14-26-33(30)100-111-97(26)110-99-29-22-24(20-21-25(29)95(109-99)108-96-27-15-12-18-31(104(4,5)6)34(27)101(112-96)115-102-35-28(98(113-100)114-102)16-13-19-32(35)105(7,8)9)94-107-92-85-77-65-57-48-39-37-36-38-42(39)51-58-56-47(38)49-45-40(36)43-44-41(37)46-50(48)63(65)71-69-55(46)53(44)61-60-52(43)54(45)68-70-62(49)64(56)76-78-66(58)67(59(51)57)79(77)88(92)87(78)90-83(76)81(70)84-74(68)72(60)80-73(61)75(69)86(82(71)85)93(107)89(80)91(84)106(90,107)23-116(94)10/h11-22,94H,23H2,1-10H3,(H2,108,109,110,111,112,113,114,115).
What are the key properties of CID 139263135?
CID 139263135 has a molecular weight of 1458.62 g/mol, XLogP of 27.06, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139263135 is sourced from PubChem (CID 139263135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).