CID 146439574

C114H105NO2 — CID 146439574

IUPAC—
SMILESCCCCCCCC1(CCCCCCC)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3cccc4ccccc34)cc2C1(CCCCCCC)CCCCCCC
InChIInChI=1S/C114H105NO2/c1-5-9-13-17-37-66-111(67-38-18-14-10-6-2)89-52-30-27-49-83(89)107-109(111)108-105(106-86-51-29-36-59-101(86)117-110(106)107)84-63-61-75(70-95(84)112(108,68-39-19-15-11-7-3)69-40-20-16-12-8-4)115(99-57-41-43-74-42-21-22-44-77(74)99)76-60-62-82-87-72-98-88(73-97(87)114(96(82)71-76)92-55-33-25-47-80(92)81-48-26-34-56-93(81)114)103-94(64-65-102-104(103)85-50-28-35-58-100(85)116-102)113(98)90-53-31-23-45-78(90)79-46-24-32-54-91(79)113/h21-36,41-65,70-73H,5-20,37-40,66-69H2,1-4H3
InChIKeyIBVKLBIURJQOMR-UHFFFAOYSA-N
MW1521.10 g/mol
LogP32.77
Rot. Bonds27

About CID 146439574

CID 146439574 (PubChem CID 146439574) has the molecular formula C114H105NO2 and a molecular weight of 1521.10 g/mol.

Molecular Properties

Compound NameCID 146439574
PubChem CID146439574
Molecular FormulaC114H105NO2
Molecular Weight1521.10 g/mol
Exact Mass1519.81
IUPAC Name—
SMILESCCCCCCCC1(CCCCCCC)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3cccc4ccccc34)cc2C1(CCCCCCC)CCCCCCC
InChIInChI=1S/C114H105NO2/c1-5-9-13-17-37-66-111(67-38-18-14-10-6-2)89-52-30-27-49-83(89)107-109(111)108-105(106-86-51-29-36-59-101(86)117-110(106)107)84-63-61-75(70-95(84)112(108,68-39-19-15-11-7-3)69-40-20-16-12-8-4)115(99-57-41-43-74-42-21-22-44-77(74)99)76-60-62-82-87-72-98-88(73-97(87)114(96(82)71-76)92-55-33-25-47-80(92)81-48-26-34-56-93(81)114)103-94(64-65-102-104(103)85-50-28-35-58-100(85)116-102)113(98)90-53-31-23-45-78(90)79-46-24-32-54-91(79)113/h21-36,41-65,70-73H,5-20,37-40,66-69H2,1-4H3
InChIKeyIBVKLBIURJQOMR-UHFFFAOYSA-N
XLogP32.77
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001521.10
LogP ≤ 532.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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-(9,9-dimethylfluoren-2-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
CID 164754671
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(17),13,15,19,22,24,26-dodecaen-15-amine
CID 146439644
N-(2,6-diphenylphenyl)-18,18,21,21-tetraheptyl-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 164754780
CID 164754696
CID 164754696
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
4,6-diphenyl-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(17),13,15,19,22,24,26-dodecaen-15-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)-1,3,5-triazin-2-amine
CID 164754658
18,18,21,21-tetraheptyl-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)-N-(2,4,6-trimethylphenyl)-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 164754668
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
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-(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

Frequently Asked Questions

What is the IUPAC name of CID 146439574?
The IUPAC name of CID 146439574 (CID 146439574) is not available.
What is the SMILES notation for CID 146439574?
The canonical SMILES for CID 146439574 is CCCCCCCC1(CCCCCCC)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc5c(cc3-4)C3(c4ccccc4-c4ccccc43)c3ccc4oc6ccccc6c4c3-5)c3cccc4ccccc34)cc2C1(CCCCCCC)CCCCCCC.
What is the InChIKey of CID 146439574?
The InChIKey is IBVKLBIURJQOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H105NO2/c1-5-9-13-17-37-66-111(67-38-18-14-10-6-2)89-52-30-27-49-83(89)107-109(111)108-105(106-86-51-29-36-59-101(86)117-110(106)107)84-63-61-75(70-95(84)112(108,68-39-19-15-11-7-3)69-40-20-16-12-8-4)115(99-57-41-43-74-42-21-22-44-77(74)99)76-60-62-82-87-72-98-88(73-97(87)114(96(82)71-76)92-55-33-25-47-80(92)81-48-26-34-56-93(81)114)103-94(64-65-102-104(103)85-50-28-35-58-100(85)116-102)113(98)90-53-31-23-45-78(90)79-46-24-32-54-91(79)113/h21-36,41-65,70-73H,5-20,37-40,66-69H2,1-4H3.
What are the key properties of CID 146439574?
CID 146439574 has a molecular weight of 1521.10 g/mol, XLogP of 32.77, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146439574 is sourced from PubChem (CID 146439574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).