CID 165033986

C268H226N4O6 — CID 165033986

IUPAC—
SMILESCC1(C)c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3ccccn3)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(C)C.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3c5c(c6c(oc7ccccc76)c3-4)-c3ccccc3C5(C)C)c3c(C)cccc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.Cc1ccccc1N(c1ccc2c(c1)C(C)(C)c1c3c(c4c(oc5ccccc54)c1-2)-c1ccccc1C3(C)C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)C(c1ccccc1)(c1ccccc1)c1ccc2oc4ccccc4c2c1-3
InChIInChI=1S/C96H111NO2.C87H61NO2.C85H54N2O2/c1-11-15-19-23-27-37-56-95(57-38-28-24-20-16-12-2)76-54-55-83-85(71-45-32-35-48-81(71)98-83)84(76)74-63-79-73(62-80(74)95)68-52-50-67(61-78(68)96(79,58-39-29-25-21-17-13-3)59-40-30-26-22-18-14-4)97(91-64(5)42-41-43-65(91)6)66-51-53-70-77(60-66)94(9,10)90-88(70)92-87(72-46-33-36-49-82(72)99-92)86-69-44-31-34-47-75(69)93(7,8)89(86)90;1-52-26-18-23-39-72(52)88(57-43-45-61-68(48-57)85(4,5)82-80(61)83-79(63-37-21-25-41-74(63)90-83)78-60-35-19-22-38-66(60)84(2,3)81(78)82)58-42-44-59-64-50-71-65(51-70(64)87(69(59)49-58,55-31-14-8-15-32-55)56-33-16-9-17-34-56)76-67(46-47-75-77(76)62-36-20-24-40-73(62)89-75)86(71,53-27-10-6-11-28-53)54-29-12-7-13-30-54;1-82(2)60-28-12-9-25-54(60)76-77-57-27-11-18-34-71(57)89-81(77)78-55-39-37-47(43-66(55)83(3,4)80(78)79(76)82)87(73-35-19-20-42-86-73)48-36-38-53-58-45-69-59(46-68(58)85(67(53)44-48)63-31-15-7-23-51(63)52-24-8-16-32-64(52)85)74-65(40-41-72-75(74)56-26-10-17-33-70(56)88-72)84(69)61-29-13-5-21-49(61)50-22-6-14-30-62(50)84/h31-36,41-55,60-63H,11-30,37-40,56-59H2,1-10H3;6-51H,1-5H3;5-46H,1-4H3
InChIKeyNCEOCEBVHKSBGH-UHFFFAOYSA-N
MW3598.78 g/mol
LogP73.97
Rot. Bonds41

About CID 165033986

CID 165033986 (PubChem CID 165033986) has the molecular formula C268H226N4O6 and a molecular weight of 3598.78 g/mol.

Molecular Properties

Compound NameCID 165033986
PubChem CID165033986
Molecular FormulaC268H226N4O6
Molecular Weight3598.78 g/mol
Exact Mass3595.75
IUPAC Name—
SMILESCC1(C)c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3ccccn3)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(C)C.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3c5c(c6c(oc7ccccc76)c3-4)-c3ccccc3C5(C)C)c3c(C)cccc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.Cc1ccccc1N(c1ccc2c(c1)C(C)(C)c1c3c(c4c(oc5ccccc54)c1-2)-c1ccccc1C3(C)C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)C(c1ccccc1)(c1ccccc1)c1ccc2oc4ccccc4c2c1-3
InChIInChI=1S/C96H111NO2.C87H61NO2.C85H54N2O2/c1-11-15-19-23-27-37-56-95(57-38-28-24-20-16-12-2)76-54-55-83-85(71-45-32-35-48-81(71)98-83)84(76)74-63-79-73(62-80(74)95)68-52-50-67(61-78(68)96(79,58-39-29-25-21-17-13-3)59-40-30-26-22-18-14-4)97(91-64(5)42-41-43-65(91)6)66-51-53-70-77(60-66)94(9,10)90-88(70)92-87(72-46-33-36-49-82(72)99-92)86-69-44-31-34-47-75(69)93(7,8)89(86)90;1-52-26-18-23-39-72(52)88(57-43-45-61-68(48-57)85(4,5)82-80(61)83-79(63-37-21-25-41-74(63)90-83)78-60-35-19-22-38-66(60)84(2,3)81(78)82)58-42-44-59-64-50-71-65(51-70(64)87(69(59)49-58,55-31-14-8-15-32-55)56-33-16-9-17-34-56)76-67(46-47-75-77(76)62-36-20-24-40-73(62)89-75)86(71,53-27-10-6-11-28-53)54-29-12-7-13-30-54;1-82(2)60-28-12-9-25-54(60)76-77-57-27-11-18-34-71(57)89-81(77)78-55-39-37-47(43-66(55)83(3,4)80(78)79(76)82)87(73-35-19-20-42-86-73)48-36-38-53-58-45-69-59(46-68(58)85(67(53)44-48)63-31-15-7-23-51(63)52-24-8-16-32-64(52)85)74-65(40-41-72-75(74)56-26-10-17-33-70(56)88-72)84(69)61-29-13-5-21-49(61)50-22-6-14-30-62(50)84/h31-36,41-55,60-63H,11-30,37-40,56-59H2,1-10H3;6-51H,1-5H3;5-46H,1-4H3
InChIKeyNCEOCEBVHKSBGH-UHFFFAOYSA-N
XLogP73.97
TPSA101.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms278
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003598.78
LogP ≤ 573.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 165073039
CID 165073039
18,18,21,21-tetramethyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 146439795
N-(2,4-dimethylphenyl)-18,18,21,21-tetramethyl-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164754729
18,18,21,21-tetramethyl-N-(2-phenylphenyl)-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164754820
18,18,21,21-tetraheptyl-N-(2-methylphenyl)-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
CID 146439674
CID 164754696
CID 164754696
N-dibenzofuran-1-yl-N-[11-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine;N-[14,14-dimethyl-11-(4-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)pyridin-2-amine;N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)pyridin-2-amine
CID 165052017
N-dibenzofuran-3-yl-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine;N-dibenzofuran-4-yl-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine;18,18,21,21-tetraheptyl-N-(4-phenylphenyl)-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164979440
N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyridin-2-amine
CID 164754764
N-(4-tert-butylphenyl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine;1-N,1-N-diphenyl-4-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)-4-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)benzene-1,4-diamine;18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-N-(15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 164990883
18,18,21,21-tetraheptyl-N-phenyl-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 146439902
N-dibenzofuran-4-yl-18,18,21,21-tetramethyl-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
CID 164754731

Frequently Asked Questions

What is the IUPAC name of CID 165033986?
The IUPAC name of CID 165033986 (CID 165033986) is not available.
What is the SMILES notation for CID 165033986?
The canonical SMILES for CID 165033986 is CC1(C)c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3ccccn3)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(C)C.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3c5c(c6c(oc7ccccc76)c3-4)-c3ccccc3C5(C)C)c3c(C)cccc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.Cc1ccccc1N(c1ccc2c(c1)C(C)(C)c1c3c(c4c(oc5ccccc54)c1-2)-c1ccccc1C3(C)C)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc3c(cc1-2)C(c1ccccc1)(c1ccccc1)c1ccc2oc4ccccc4c2c1-3.
What is the InChIKey of CID 165033986?
The InChIKey is NCEOCEBVHKSBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H111NO2.C87H61NO2.C85H54N2O2/c1-11-15-19-23-27-37-56-95(57-38-28-24-20-16-12-2)76-54-55-83-85(71-45-32-35-48-81(71)98-83)84(76)74-63-79-73(62-80(74)95)68-52-50-67(61-78(68)96(79,58-39-29-25-21-17-13-3)59-40-30-26-22-18-14-4)97(91-64(5)42-41-43-65(91)6)66-51-53-70-77(60-66)94(9,10)90-88(70)92-87(72-46-33-36-49-82(72)99-92)86-69-44-31-34-47-75(69)93(7,8)89(86)90;1-52-26-18-23-39-72(52)88(57-43-45-61-68(48-57)85(4,5)82-80(61)83-79(63-37-21-25-41-74(63)90-83)78-60-35-19-22-38-66(60)84(2,3)81(78)82)58-42-44-59-64-50-71-65(51-70(64)87(69(59)49-58,55-31-14-8-15-32-55)56-33-16-9-17-34-56)76-67(46-47-75-77(76)62-36-20-24-40-73(62)89-75)86(71,53-27-10-6-11-28-53)54-29-12-7-13-30-54;1-82(2)60-28-12-9-25-54(60)76-77-57-27-11-18-34-71(57)89-81(77)78-55-39-37-47(43-66(55)83(3,4)80(78)79(76)82)87(73-35-19-20-42-86-73)48-36-38-53-58-45-69-59(46-68(58)85(67(53)44-48)63-31-15-7-23-51(63)52-24-8-16-32-64(52)85)74-65(40-41-72-75(74)56-26-10-17-33-70(56)88-72)84(69)61-29-13-5-21-49(61)50-22-6-14-30-62(50)84/h31-36,41-55,60-63H,11-30,37-40,56-59H2,1-10H3;6-51H,1-5H3;5-46H,1-4H3.
What are the key properties of CID 165033986?
CID 165033986 has a molecular weight of 3598.78 g/mol, XLogP of 73.97, 41 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165033986 is sourced from PubChem (CID 165033986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).