N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide

C161H145F3N28O19 — CID 87757938

About N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide

N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide (PubChem CID 87757938) has the molecular formula C161H145F3N28O19 and a molecular weight of 2833.10 g/mol. Its IUPAC name is N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide.

Molecular Properties

• Compound Name: N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide
• PubChem CID: 87757938
• Molecular Formula: C161H145F3N28O19
• Molecular Weight: 2833.10 g/mol
• Exact Mass: 2831.12
• IUPAC Name: N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide
• SMILES: COc1cc2ncnc(Nc3cc(C4=C(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)C(C(=O)N(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)C(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)C(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)(C(F)(F)F)C4c4ccc(C)c(Nc5ncnc6cc(OC)c(OC)cc56)c4)ccc3C)c2cc1OC
• InChI: InChI=1S/C161H145F3N28O19/c1-82-28-37-91(46-109(82)183-148-100-55-127(194-10)136(203-19)64-118(100)165-73-174-148)145-146(92-38-29-83(2)110(47-92)184-149-101-56-128(195-11)137(204-20)65-119(101)166-74-175-149)158(94-40-31-85(4)112(49-94)186-151-103-58-130(197-13)139(206-22)67-121(103)168-76-177-151,157(193)192(98-44-35-89(8)116(53-98)190-155-107-62-134(201-17)143(210-26)71-125(107)172-80-181-155)99-45-36-90(9)117(54-99)191-156-108-63-135(202-18)144(211-27)72-126(108)173-81-182-156)159(95-41-32-86(5)113(50-95)187-152-104-59-131(198-14)140(207-23)68-122(104)169-77-178-152,96-42-33-87(6)114(51-96)188-153-105-60-132(199-15)141(208-24)69-123(105)170-78-179-153)160(161(162,163)164,97-43-34-88(7)115(52-97)189-154-106-61-133(200-16)142(209-25)70-124(106)171-79-180-154)147(145)93-39-30-84(3)111(48-93)185-150-102-57-129(196-12)138(205-21)66-120(102)167-75-176-150/h28-81,147H,1-27H3,(H,165,174,183)(H,166,175,184)(H,167,176,185)(H,168,177,186)(H,169,178,187)(H,170,179,188)(H,171,180,189)(H,172,181,190)(H,173,182,191)
• InChIKey: AUZMBPUCODGYRZ-UHFFFAOYSA-N
• XLogP: 33.30
• TPSA: 526.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 46
• Rotatable Bonds: 46
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2833.10
LogP ≤ 5	33.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide?

The IUPAC name of N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide (CID 87757938) is N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide.

What is the SMILES notation for N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide?

The canonical SMILES for N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide is COc1cc2ncnc(Nc3cc(C4=C(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)C(C(=O)N(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)C(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)C(c5ccc(C)c(Nc6ncnc7cc(OC)c(OC)cc67)c5)(C(F)(F)F)C4c4ccc(C)c(Nc5ncnc6cc(OC)c(OC)cc56)c4)ccc3C)c2cc1OC.

What is the InChIKey of N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide?

The InChIKey is AUZMBPUCODGYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C161H145F3N28O19/c1-82-28-37-91(46-109(82)183-148-100-55-127(194-10)136(203-19)64-118(100)165-73-174-148)145-146(92-38-29-83(2)110(47-92)184-149-101-56-128(195-11)137(204-20)65-119(101)166-74-175-149)158(94-40-31-85(4)112(49-94)186-151-103-58-130(197-13)139(206-22)67-121(103)168-76-177-151,157(193)192(98-44-35-89(8)116(53-98)190-155-107-62-134(201-17)143(210-26)71-125(107)172-80-181-155)99-45-36-90(9)117(54-99)191-156-108-63-135(202-18)144(211-27)72-126(108)173-81-182-156)159(95-41-32-86(5)113(50-95)187-152-104-59-131(198-14)140(207-23)68-122(104)169-77-178-152,96-42-33-87(6)114(51-96)188-153-105-60-132(199-15)141(208-24)69-123(105)170-78-179-153)160(161(162,163)164,97-43-34-88(7)115(52-97)189-154-106-61-133(200-16)142(209-25)70-124(106)171-79-180-154)147(145)93-39-30-84(3)111(48-93)185-150-102-57-129(196-12)138(205-21)66-120(102)167-75-176-150/h28-81,147H,1-27H3,(H,165,174,183)(H,166,175,184)(H,167,176,185)(H,168,177,186)(H,169,178,187)(H,170,179,188)(H,171,180,189)(H,172,181,190)(H,173,182,191).

What are the key properties of N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide?

N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide has a molecular weight of 2833.10 g/mol, XLogP of 33.30, 46 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,1,2,3,4,5,6,6-nonakis[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-5-(trifluoromethyl)cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 87757938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).