CID 163648025

C280H279N3O6 — CID 163648025

About CID 163648025

CID 163648025 (PubChem CID 163648025) has the molecular formula C280H279N3O6 and a molecular weight of 3782.33 g/mol.

Molecular Properties

• Compound Name: CID 163648025
• PubChem CID: 163648025
• Molecular Formula: C280H279N3O6
• Molecular Weight: 3782.33 g/mol
• Exact Mass: 3779.16
• IUPAC Name: —
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(C(C)(C)C)cc5)c5oc6ccccc6c5c3-4)c3ccccc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCC)CCCCCCCC.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5C(C)(C)C)c5oc6ccccc6c5c3-4)c3ccccc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5ccccc5)cc4)c4oc5ccccc5c4c2-3)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)C2(c3ccccc3-c3ccccc32)c2ccc3oc5ccccc5c3c2-4)c(C)c1
• InChI: InChI=1S/C96H113NO2.C93H107NO2.C91H59NO2/c1-11-15-19-23-27-39-57-95(58-40-28-24-20-16-12-2)78-55-56-87-90(72-45-33-37-49-85(72)98-87)89(78)76-65-81-74(63-82(76)95)70-53-51-68(62-80(70)96(81,59-41-29-25-21-17-13-3)60-42-30-26-22-18-14-4)97(84-48-36-31-43-66(84)5)67-52-54-71-79(61-67)94(9,10)83-64-75(69-44-32-35-47-77(69)93(6,7)8)92-91(88(71)83)73-46-34-38-50-86(73)99-92;1-11-15-19-22-25-35-55-92(54-34-18-14-4)75-52-53-84-87(70-39-29-32-42-82(70)95-84)86(75)74-62-78-73(61-79(74)92)68-50-48-67(59-77(68)93(78,56-36-26-23-20-16-12-2)57-37-27-24-21-17-13-3)94(81-41-31-28-38-63(81)5)66-49-51-69-76(58-66)91(9,10)80-60-72(64-44-46-65(47-45-64)90(6,7)8)89-88(85(69)80)71-40-30-33-43-83(71)96-89;1-52-34-44-80(53(2)46-52)92(57-40-42-64-75(47-57)89(3,4)79-49-67(56-37-35-55(36-38-56)54-20-6-5-7-21-54)88-87(84(64)79)66-27-13-19-33-82(66)94-88)58-39-41-63-68-50-78-69(51-77(68)91(76(63)48-58)72-30-16-10-24-61(72)62-25-11-17-31-73(62)91)85-74(43-45-83-86(85)65-26-12-18-32-81(65)93-83)90(78)70-28-14-8-22-59(70)60-23-9-15-29-71(60)90/h31-38,43-56,61-65H,11-30,39-42,57-60H2,1-10H3;28-33,38-53,58-62H,11-27,34-37,54-57H2,1-10H3;5-51H,1-4H3
• InChIKey: IJXLBWIIWXGFAE-UHFFFAOYSA-N
• XLogP: 82.87
• TPSA: 88.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 66
• Heavy Atoms: 289
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3782.33
LogP ≤ 5	82.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 163648025?

The IUPAC name of CID 163648025 (CID 163648025) is not available.

What is the SMILES notation for CID 163648025?

The canonical SMILES for CID 163648025 is CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(C(C)(C)C)cc5)c5oc6ccccc6c5c3-4)c3ccccc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCC)CCCCCCCC.CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5C(C)(C)C)c5oc6ccccc6c5c3-4)c3ccccc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5ccccc5)cc4)c4oc5ccccc5c4c2-3)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4c(cc2-3)C2(c3ccccc3-c3ccccc32)c2ccc3oc5ccccc5c3c2-4)c(C)c1.

What is the InChIKey of CID 163648025?

The InChIKey is IJXLBWIIWXGFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H113NO2.C93H107NO2.C91H59NO2/c1-11-15-19-23-27-39-57-95(58-40-28-24-20-16-12-2)78-55-56-87-90(72-45-33-37-49-85(72)98-87)89(78)76-65-81-74(63-82(76)95)70-53-51-68(62-80(70)96(81,59-41-29-25-21-17-13-3)60-42-30-26-22-18-14-4)97(84-48-36-31-43-66(84)5)67-52-54-71-79(61-67)94(9,10)83-64-75(69-44-32-35-47-77(69)93(6,7)8)92-91(88(71)83)73-46-34-38-50-86(73)99-92;1-11-15-19-22-25-35-55-92(54-34-18-14-4)75-52-53-84-87(70-39-29-32-42-82(70)95-84)86(75)74-62-78-73(61-79(74)92)68-50-48-67(59-77(68)93(78,56-36-26-23-20-16-12-2)57-37-27-24-21-17-13-3)94(81-41-31-28-38-63(81)5)66-49-51-69-76(58-66)91(9,10)80-60-72(64-44-46-65(47-45-64)90(6,7)8)89-88(85(69)80)71-40-30-33-43-83(71)96-89;1-52-34-44-80(53(2)46-52)92(57-40-42-64-75(47-57)89(3,4)79-49-67(56-37-35-55(36-38-56)54-20-6-5-7-21-54)88-87(84(64)79)66-27-13-19-33-82(66)94-88)58-39-41-63-68-50-78-69(51-77(68)91(76(63)48-58)72-30-16-10-24-61(72)62-25-11-17-31-73(62)91)85-74(43-45-83-86(85)65-26-12-18-32-81(65)93-83)90(78)70-28-14-8-22-59(70)60-23-9-15-29-71(60)90/h31-38,43-56,61-65H,11-30,39-42,57-60H2,1-10H3;28-33,38-53,58-62H,11-27,34-37,54-57H2,1-10H3;5-51H,1-4H3.

What are the key properties of CID 163648025?

CID 163648025 has a molecular weight of 3782.33 g/mol, XLogP of 82.87, 66 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163648025 is sourced from PubChem (CID 163648025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).