CID 163464019

C274H219N3O8 — CID 163464019

IUPAC—
SMILESCC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5cccc6oc7ccccc7c56)c5oc6ccccc6c5c3-4)c3ccc4oc5ccccc5c4c3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(C)C.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3ccc(C)cc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.Cc1cc(C)c(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)C2(c3ccccc3-c3ccccc32)c2ccc3oc5ccccc5c3c2-4)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccccc4)c4oc5ccccc5c4c2-3)c(C)c1
InChIInChI=1S/C103H109NO2.C96H59NO2.C75H51NO4/c1-7-11-15-19-23-38-60-101(61-39-24-20-16-12-8-2)86-57-59-95-98(79-46-32-36-50-93(79)105-95)97(86)83-69-88-82(68-89(83)101)77-55-53-73(65-87(77)102(88,62-40-25-21-17-13-9-3)63-41-26-22-18-14-10-4)104(92-58-52-70(5)64-71(92)6)74-54-56-78-90(66-74)103(84-48-34-30-44-75(84)76-45-31-35-49-85(76)103)91-67-81(72-42-28-27-29-43-72)100-99(96(78)91)80-47-33-37-51-94(80)106-100;1-54-47-55(2)92(56(3)48-54)97(59-42-44-67-81(50-59)96(77-37-19-11-29-64(77)65-30-12-20-38-78(65)96)84-51-70(57-23-5-4-6-24-57)93-91(88(67)84)69-32-14-22-40-86(69)99-93)58-41-43-66-71-52-83-72(53-82(71)95(80(66)49-58)75-35-17-9-27-62(75)63-28-10-18-36-76(63)95)89-79(45-46-87-90(89)68-31-13-21-39-85(68)98-87)94(83)73-33-15-7-25-60(73)61-26-8-16-34-74(61)94;1-73(2)54-31-33-66-70(48-18-9-13-23-62(48)79-66)69(54)53-39-57-50(37-58(53)73)43-29-26-41(35-55(43)74(57,3)4)76(40-28-32-64-51(34-40)44-16-7-11-21-60(44)77-64)42-27-30-46-56(36-42)75(5,6)59-38-52(72-71(68(46)59)49-19-10-14-24-63(49)80-72)45-20-15-25-65-67(45)47-17-8-12-22-61(47)78-65/h27-37,42-59,64-69H,7-26,38-41,60-63H2,1-6H3;4-53H,1-3H3;7-39H,1-6H3
InChIKeyBQZYSOOTCOYIOW-UHFFFAOYSA-N
MW3681.78 g/mol
LogP77.04
Rot. Bonds40

About CID 163464019

CID 163464019 (PubChem CID 163464019) has the molecular formula C274H219N3O8 and a molecular weight of 3681.78 g/mol.

Molecular Properties

Compound NameCID 163464019
PubChem CID163464019
Molecular FormulaC274H219N3O8
Molecular Weight3681.78 g/mol
Exact Mass3678.68
IUPAC Name—
SMILESCC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5cccc6oc7ccccc7c56)c5oc6ccccc6c5c3-4)c3ccc4oc5ccccc5c4c3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(C)C.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3ccc(C)cc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.Cc1cc(C)c(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)C2(c3ccccc3-c3ccccc32)c2ccc3oc5ccccc5c3c2-4)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccccc4)c4oc5ccccc5c4c2-3)c(C)c1
InChIInChI=1S/C103H109NO2.C96H59NO2.C75H51NO4/c1-7-11-15-19-23-38-60-101(61-39-24-20-16-12-8-2)86-57-59-95-98(79-46-32-36-50-93(79)105-95)97(86)83-69-88-82(68-89(83)101)77-55-53-73(65-87(77)102(88,62-40-25-21-17-13-9-3)63-41-26-22-18-14-10-4)104(92-58-52-70(5)64-71(92)6)74-54-56-78-90(66-74)103(84-48-34-30-44-75(84)76-45-31-35-49-85(76)103)91-67-81(72-42-28-27-29-43-72)100-99(96(78)91)80-47-33-37-51-94(80)106-100;1-54-47-55(2)92(56(3)48-54)97(59-42-44-67-81(50-59)96(77-37-19-11-29-64(77)65-30-12-20-38-78(65)96)84-51-70(57-23-5-4-6-24-57)93-91(88(67)84)69-32-14-22-40-86(69)99-93)58-41-43-66-71-52-83-72(53-82(71)95(80(66)49-58)75-35-17-9-27-62(75)63-28-10-18-36-76(63)95)89-79(45-46-87-90(89)68-31-13-21-39-85(68)98-87)94(83)73-33-15-7-25-60(73)61-26-8-16-34-74(61)94;1-73(2)54-31-33-66-70(48-18-9-13-23-62(48)79-66)69(54)53-39-57-50(37-58(53)73)43-29-26-41(35-55(43)74(57,3)4)76(40-28-32-64-51(34-40)44-16-7-11-21-60(44)77-64)42-27-30-46-56(36-42)75(5,6)59-38-52(72-71(68(46)59)49-19-10-14-24-63(49)80-72)45-20-15-25-65-67(45)47-17-8-12-22-61(47)78-65/h27-37,42-59,64-69H,7-26,38-41,60-63H2,1-6H3;4-53H,1-3H3;7-39H,1-6H3
InChIKeyBQZYSOOTCOYIOW-UHFFFAOYSA-N
XLogP77.04
TPSA114.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms285
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003681.78
LogP ≤ 577.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 163730486
CID 163730486
CID 163759096
CID 163759096
CID 163648025
CID 163648025
N-(11-dibenzofuran-2-yl-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)-15,15,25,25-tetraoctyl-N-(2,4,6-trimethylphenyl)-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-amine
CID 146436563
N-[11-[4-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-14,14-diheptyl-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-(2,4-dimethylphenyl)-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-amine
CID 146436658
N-[11-(3,5-dimethylphenyl)-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]-N-(2,6-diphenylphenyl)-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-amine
CID 163443685
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
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]-N-(4-methylphenyl)-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-amine
CID 163773388
N-[11-(9,9-dimethylfluoren-2-yl)-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]-N-(4-methylphenyl)-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-amine
CID 163988278
N-(14,14-diheptyl-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)-18,18,21,21-tetramethyl-N-(4-methylphenyl)-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-(2,6-dimethylphenyl)-N-[11-(3,5-dimethylphenyl)-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-(2,4-dimethylphenyl)-N-[14,14-dimethyl-11-(2-phenylphenyl)-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(17),13,15,19,22,24,26-dodecaen-15-amine
CID 165009389
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]-N-(2,6-diphenylphenyl)-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-amine
CID 163843977
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]-N-(3-methylphenyl)-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-amine
CID 164700758

Frequently Asked Questions

What is the IUPAC name of CID 163464019?
The IUPAC name of CID 163464019 (CID 163464019) is not available.
What is the SMILES notation for CID 163464019?
The canonical SMILES for CID 163464019 is CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5cccc6oc7ccccc7c56)c5oc6ccccc6c5c3-4)c3ccc4oc5ccccc5c4c3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(C)C.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3ccc(C)cc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.Cc1cc(C)c(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)C2(c3ccccc3-c3ccccc32)c2ccc3oc5ccccc5c3c2-4)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccccc4)c4oc5ccccc5c4c2-3)c(C)c1.
What is the InChIKey of CID 163464019?
The InChIKey is BQZYSOOTCOYIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H109NO2.C96H59NO2.C75H51NO4/c1-7-11-15-19-23-38-60-101(61-39-24-20-16-12-8-2)86-57-59-95-98(79-46-32-36-50-93(79)105-95)97(86)83-69-88-82(68-89(83)101)77-55-53-73(65-87(77)102(88,62-40-25-21-17-13-9-3)63-41-26-22-18-14-10-4)104(92-58-52-70(5)64-71(92)6)74-54-56-78-90(66-74)103(84-48-34-30-44-75(84)76-45-31-35-49-85(76)103)91-67-81(72-42-28-27-29-43-72)100-99(96(78)91)80-47-33-37-51-94(80)106-100;1-54-47-55(2)92(56(3)48-54)97(59-42-44-67-81(50-59)96(77-37-19-11-29-64(77)65-30-12-20-38-78(65)96)84-51-70(57-23-5-4-6-24-57)93-91(88(67)84)69-32-14-22-40-86(69)99-93)58-41-43-66-71-52-83-72(53-82(71)95(80(66)49-58)75-35-17-9-27-62(75)63-28-10-18-36-76(63)95)89-79(45-46-87-90(89)68-31-13-21-39-85(68)98-87)94(83)73-33-15-7-25-60(73)61-26-8-16-34-74(61)94;1-73(2)54-31-33-66-70(48-18-9-13-23-62(48)79-66)69(54)53-39-57-50(37-58(53)73)43-29-26-41(35-55(43)74(57,3)4)76(40-28-32-64-51(34-40)44-16-7-11-21-60(44)77-64)42-27-30-46-56(36-42)75(5,6)59-38-52(72-71(68(46)59)49-19-10-14-24-63(49)80-72)45-20-15-25-65-67(45)47-17-8-12-22-61(47)78-65/h27-37,42-59,64-69H,7-26,38-41,60-63H2,1-6H3;4-53H,1-3H3;7-39H,1-6H3.
What are the key properties of CID 163464019?
CID 163464019 has a molecular weight of 3681.78 g/mol, XLogP of 77.04, 40 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163464019 is sourced from PubChem (CID 163464019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).