CID 163759096

C261H217N3O6 — CID 163759096

IUPAC—
SMILESCC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(C)C.CC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5-c5ccccc5)c5oc6ccccc6c5c3-4)c3ccccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C103H111NO2.C83H51NO2.C75H55NO2/c1-7-11-15-19-23-41-63-102(64-42-24-20-16-12-8-2)86-61-62-95-98(81-52-36-39-55-93(81)105-95)97(86)85-71-89-83(69-90(85)102)79-59-57-75(68-88(79)103(89,65-43-25-21-17-13-9-3)66-44-26-22-18-14-10-4)104(92-54-38-35-50-77(92)73-47-31-28-32-48-73)74-58-60-80-87(67-74)101(5,6)91-70-84(78-51-34-33-49-76(78)72-45-29-27-30-46-72)100-99(96(80)91)82-53-37-40-56-94(82)106-100;1-81(2)68-43-50(38-40-57(68)76-72(81)45-60(48-21-5-3-6-22-48)80-79(76)59-30-14-20-36-74(59)86-80)84(49-23-7-4-8-24-49)51-37-39-56-61-46-71-62(47-70(61)83(69(56)44-51)65-33-17-11-27-54(65)55-28-12-18-34-66(55)83)77-67(41-42-75-78(77)58-29-13-19-35-73(58)85-75)82(71)63-31-15-9-25-52(63)53-26-10-16-32-64(53)82;1-73(2)58-37-38-66-69(53-27-16-18-31-64(53)77-66)68(58)57-43-61-56(42-62(57)73)51-35-33-47(39-59(51)74(61,3)4)76(71-49(44-21-10-7-11-22-44)29-20-30-50(71)45-23-12-8-13-24-45)48-34-36-52-60(40-48)75(5,6)63-41-55(46-25-14-9-15-26-46)72-70(67(52)63)54-28-17-19-32-65(54)78-72/h27-40,45-62,67-71H,7-26,41-44,63-66H2,1-6H3;3-47H,1-2H3;7-43H,1-6H3
InChIKeyLWPWLLRUSVQXNJ-UHFFFAOYSA-N
MW3491.62 g/mol
LogP74.29
Rot. Bonds44

About CID 163759096

CID 163759096 (PubChem CID 163759096) has the molecular formula C261H217N3O6 and a molecular weight of 3491.62 g/mol.

Molecular Properties

Compound NameCID 163759096
PubChem CID163759096
Molecular FormulaC261H217N3O6
Molecular Weight3491.62 g/mol
Exact Mass3488.68
IUPAC Name—
SMILESCC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(C)C.CC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5-c5ccccc5)c5oc6ccccc6c5c3-4)c3ccccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C103H111NO2.C83H51NO2.C75H55NO2/c1-7-11-15-19-23-41-63-102(64-42-24-20-16-12-8-2)86-61-62-95-98(81-52-36-39-55-93(81)105-95)97(86)85-71-89-83(69-90(85)102)79-59-57-75(68-88(79)103(89,65-43-25-21-17-13-9-3)66-44-26-22-18-14-10-4)104(92-54-38-35-50-77(92)73-47-31-28-32-48-73)74-58-60-80-87(67-74)101(5,6)91-70-84(78-51-34-33-49-76(78)72-45-29-27-30-46-72)100-99(96(80)91)82-53-37-40-56-94(82)106-100;1-81(2)68-43-50(38-40-57(68)76-72(81)45-60(48-21-5-3-6-22-48)80-79(76)59-30-14-20-36-74(59)86-80)84(49-23-7-4-8-24-49)51-37-39-56-61-46-71-62(47-70(61)83(69(56)44-51)65-33-17-11-27-54(65)55-28-12-18-34-66(55)83)77-67(41-42-75-78(77)58-29-13-19-35-73(58)85-75)82(71)63-31-15-9-25-52(63)53-26-10-16-32-64(53)82;1-73(2)58-37-38-66-69(53-27-16-18-31-64(53)77-66)68(58)57-43-61-56(42-62(57)73)51-35-33-47(39-59(51)74(61,3)4)76(71-49(44-21-10-7-11-22-44)29-20-30-50(71)45-23-12-8-13-24-45)48-34-36-52-60(40-48)75(5,6)63-41-55(46-25-14-9-15-26-46)72-70(67(52)63)54-28-17-19-32-65(54)78-72/h27-40,45-62,67-71H,7-26,41-44,63-66H2,1-6H3;3-47H,1-2H3;7-43H,1-6H3
InChIKeyLWPWLLRUSVQXNJ-UHFFFAOYSA-N
XLogP74.29
TPSA88.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms270
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003491.62
LogP ≤ 574.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(14,14-dimethyl-11-naphthalen-1-yl-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-phenylphenyl)-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 163439127
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-(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
CID 163464019
CID 163464019
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
N-[11-[7-(9,9-diheptylfluoren-2-yl)-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-(9,9-dimethylfluoren-4-yl)-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 146436873
N-(14,14-dimethyl-11-naphthalen-1-yl-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-hexyl-15,25,25-trioctyl-N-(3-phenylphenyl)-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 163677753
CID 163730486
CID 163730486
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-naphthalen-1-yl-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;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-(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)pyridin-4-amine
CID 163638302
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
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

Frequently Asked Questions

What is the IUPAC name of CID 163759096?
The IUPAC name of CID 163759096 (CID 163759096) is not available.
What is the SMILES notation for CID 163759096?
The canonical SMILES for CID 163759096 is CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)c5oc6ccccc6c5c3-4)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(C)C.CC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5-c5ccccc5)c5oc6ccccc6c5c3-4)c3ccccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.
What is the InChIKey of CID 163759096?
The InChIKey is LWPWLLRUSVQXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H111NO2.C83H51NO2.C75H55NO2/c1-7-11-15-19-23-41-63-102(64-42-24-20-16-12-8-2)86-61-62-95-98(81-52-36-39-55-93(81)105-95)97(86)85-71-89-83(69-90(85)102)79-59-57-75(68-88(79)103(89,65-43-25-21-17-13-9-3)66-44-26-22-18-14-10-4)104(92-54-38-35-50-77(92)73-47-31-28-32-48-73)74-58-60-80-87(67-74)101(5,6)91-70-84(78-51-34-33-49-76(78)72-45-29-27-30-46-72)100-99(96(80)91)82-53-37-40-56-94(82)106-100;1-81(2)68-43-50(38-40-57(68)76-72(81)45-60(48-21-5-3-6-22-48)80-79(76)59-30-14-20-36-74(59)86-80)84(49-23-7-4-8-24-49)51-37-39-56-61-46-71-62(47-70(61)83(69(56)44-51)65-33-17-11-27-54(65)55-28-12-18-34-66(55)83)77-67(41-42-75-78(77)58-29-13-19-35-73(58)85-75)82(71)63-31-15-9-25-52(63)53-26-10-16-32-64(53)82;1-73(2)58-37-38-66-69(53-27-16-18-31-64(53)77-66)68(58)57-43-61-56(42-62(57)73)51-35-33-47(39-59(51)74(61,3)4)76(71-49(44-21-10-7-11-22-44)29-20-30-50(71)45-23-12-8-13-24-45)48-34-36-52-60(40-48)75(5,6)63-41-55(46-25-14-9-15-26-46)72-70(67(52)63)54-28-17-19-32-65(54)78-72/h27-40,45-62,67-71H,7-26,41-44,63-66H2,1-6H3;3-47H,1-2H3;7-43H,1-6H3.
What are the key properties of CID 163759096?
CID 163759096 has a molecular weight of 3491.62 g/mol, XLogP of 74.29, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163759096 is sourced from PubChem (CID 163759096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).