CID 164675769

C138H48F30N12 — CID 164675769

About CID 164675769

CID 164675769 (PubChem CID 164675769) has the molecular formula C138H48F30N12 and a molecular weight of 2443.93 g/mol.

Molecular Properties

• Compound Name: CID 164675769
• PubChem CID: 164675769
• Molecular Formula: C138H48F30N12
• Molecular Weight: 2443.93 g/mol
• Exact Mass: 2442.36
• IUPAC Name: —
• SMILES: Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)C3=C4/C=C\c5c6cc7c8ccc(c4c58)/c(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c5cc8c9c%10c%11c(ccc5%10)c(c/c(c5nc(c(-c%10c(F)c(F)c(F)c(F)c%10F)c%10ccc([nH]%10)c%10cc(c%12ccc%13c(cc(c%14nc(c(-c%15c(F)c(F)c(F)c(F)c%15F)c%15ccc6[nH]%15)C=C%14)c6ccc%10c%12c%136)-c6ccc2[nH]6)C2=N/C(=C(\c6c(F)c(F)c(F)c(F)c6F)c6ccc-8[nH]6)C=C2)C=C5)=C%11/C=C\9)/C2=C/C=C(N2)/C(c2c(F)c(F)c(F)c(F)c2F)=C2\C=CC7=N2)C=C4)=C\3)c(F)c1F
• InChI: InChI=1S/C138H48F30N12/c139-109-103(110(140)122(152)133(163)121(109)151)97-79-25-13-67(169-79)55-37-59-47-5-6-48-60-38-56(44-2-1-43(55)91(47)92(44)48)68-14-26-80(170-68)98(104-111(141)123(153)134(164)124(154)112(104)142)84-34-22-76(178-84)64-41-63(75-21-33-83(97)177-75)51-9-10-53-65-42-66(54-12-11-52(64)95(51)96(53)54)78-24-36-86(180-78)100(106-115(145)127(157)136(166)128(158)116(106)146)82-28-16-70(172-82)58-40-62(74-20-32-90(176-74)102(88-30-18-72(60)174-88)108-119(149)131(161)138(168)132(162)120(108)150)50-8-7-49-61(73-19-31-89(175-73)101(87-29-17-71(59)173-87)107-117(147)129(159)137(167)130(160)118(107)148)39-57(45-3-4-46(58)94(50)93(45)49)69-15-27-81(171-69)99(85-35-23-77(65)179-85)105-113(143)125(155)135(165)126(156)114(105)144/h1-42,169,172,174-175,178-179H/b67-55-,68-56-,69-57-,70-58+,71-59+,72-60-,73-61+,74-62-,75-63-,76-64-,77-65-,78-66+,97-79-,97-83+,98-80+,98-84-,99-81+,99-85+,100-82+,100-86+,101-87+,101-89+,102-88+,102-90+
• InChIKey: OGQYYZTUOMVJGD-IGRDYIITSA-N
• XLogP: 35.42
• TPSA: 166.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2443.93
LogP ≤ 5	35.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164675769?

The IUPAC name of CID 164675769 (CID 164675769) is not available.

What is the SMILES notation for CID 164675769?

The canonical SMILES for CID 164675769 is Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)C3=C4/C=C\c5c6cc7c8ccc(c4c58)/c(c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c5cc8c9c%10c%11c(ccc5%10)c(c/c(c5nc(c(-c%10c(F)c(F)c(F)c(F)c%10F)c%10ccc([nH]%10)c%10cc(c%12ccc%13c(cc(c%14nc(c(-c%15c(F)c(F)c(F)c(F)c%15F)c%15ccc6[nH]%15)C=C%14)c6ccc%10c%12c%136)-c6ccc2[nH]6)C2=N/C(=C(\c6c(F)c(F)c(F)c(F)c6F)c6ccc-8[nH]6)C=C2)C=C5)=C%11/C=C\9)/C2=C/C=C(N2)/C(c2c(F)c(F)c(F)c(F)c2F)=C2\C=CC7=N2)C=C4)=C\3)c(F)c1F.

What is the InChIKey of CID 164675769?

The InChIKey is OGQYYZTUOMVJGD-IGRDYIITSA-N. The full InChI is InChI=1S/C138H48F30N12/c139-109-103(110(140)122(152)133(163)121(109)151)97-79-25-13-67(169-79)55-37-59-47-5-6-48-60-38-56(44-2-1-43(55)91(47)92(44)48)68-14-26-80(170-68)98(104-111(141)123(153)134(164)124(154)112(104)142)84-34-22-76(178-84)64-41-63(75-21-33-83(97)177-75)51-9-10-53-65-42-66(54-12-11-52(64)95(51)96(53)54)78-24-36-86(180-78)100(106-115(145)127(157)136(166)128(158)116(106)146)82-28-16-70(172-82)58-40-62(74-20-32-90(176-74)102(88-30-18-72(60)174-88)108-119(149)131(161)138(168)132(162)120(108)150)50-8-7-49-61(73-19-31-89(175-73)101(87-29-17-71(59)173-87)107-117(147)129(159)137(167)130(160)118(107)148)39-57(45-3-4-46(58)94(50)93(45)49)69-15-27-81(171-69)99(85-35-23-77(65)179-85)105-113(143)125(155)135(165)126(156)114(105)144/h1-42,169,172,174-175,178-179H/b67-55-,68-56-,69-57-,70-58+,71-59+,72-60-,73-61+,74-62-,75-63-,76-64-,77-65-,78-66+,97-79-,97-83+,98-80+,98-84-,99-81+,99-85+,100-82+,100-86+,101-87+,101-89+,102-88+,102-90+.

What are the key properties of CID 164675769?

CID 164675769 has a molecular weight of 2443.93 g/mol, XLogP of 35.42, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164675769 is sourced from PubChem (CID 164675769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).