dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C91H93Cl2N12+ — CID 72657414

About dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 72657414) has the molecular formula C91H93Cl2N12+ and a molecular weight of 1425.73 g/mol. Its IUPAC name is dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

• Compound Name: dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• PubChem CID: 72657414
• Molecular Formula: C91H93Cl2N12+
• Molecular Weight: 1425.73 g/mol
• Exact Mass: 1423.70
• IUPAC Name: dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• SMILES: [C-]#[N+]C(C#N)=C(/C(C#N)=N/c1ccc(N(CCC)Cc2ccc(C(C=CC=C(c3ccc(CN(CCC)c4ccc(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c5ccc(Cl)cc5)c(C)c4)cc3)c3ccc(N(CCCC)CCCC)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc2)cc1C)c1ccc(Cl)cc1
• InChI: InChI=1S/C91H93Cl2N12/c1-12-18-55-102(56-19-13-2)78-45-37-72(38-46-78)82(70-29-25-68(26-30-70)64-104(53-16-5)80-49-51-84(66(7)59-80)100-88(63-96)89(86(61-94)97-9)74-33-41-76(92)42-34-74)23-22-24-83(73-39-47-79(48-40-73)103(57-20-14-3)58-21-15-4)71-31-27-69(28-32-71)65-105(54-17-6)81-50-52-85(67(8)60-81)101-91(99-11)90(87(62-95)98-10)75-35-43-77(93)44-36-75/h22-52,59-60H,12-21,53-58,64-65H2,1-8H3/q+1/b89-86?,90-87?,100-88+,101-91-
• InChIKey: BZYWQEXWIODSHE-LMBFFEGJSA-N
• XLogP: 23.73
• TPSA: 121.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1425.73
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The IUPAC name of dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 72657414) is dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

What is the SMILES notation for dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The canonical SMILES for dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is [C-]#[N+]C(C#N)=C(/C(C#N)=N/c1ccc(N(CCC)Cc2ccc(C(C=CC=C(c3ccc(CN(CCC)c4ccc(/N=C(\[N+]#[C-])C(=C(C#N)[N+]#[C-])c5ccc(Cl)cc5)c(C)c4)cc3)c3ccc(N(CCCC)CCCC)cc3)=C3C=CC(=[N+](CCCC)CCCC)C=C3)cc2)cc1C)c1ccc(Cl)cc1.

What is the InChIKey of dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The InChIKey is BZYWQEXWIODSHE-LMBFFEGJSA-N. The full InChI is InChI=1S/C91H93Cl2N12/c1-12-18-55-102(56-19-13-2)78-45-37-72(38-46-78)82(70-29-25-68(26-30-70)64-104(53-16-5)80-49-51-84(66(7)59-80)100-88(63-96)89(86(61-94)97-9)74-33-41-76(92)42-34-74)23-22-24-83(73-39-47-79(48-40-73)103(57-20-14-3)58-21-15-4)71-31-27-69(28-32-71)65-105(54-17-6)81-50-52-85(67(8)60-81)101-91(99-11)90(87(62-95)98-10)75-35-43-77(93)44-36-75/h22-52,59-60H,12-21,53-58,64-65H2,1-8H3/q+1/b89-86?,90-87?,100-88+,101-91-.

What are the key properties of dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 1425.73 g/mol, XLogP of 23.73, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl-[4-[5-[4-[[4-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-1-[4-[[4-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enylidene]amino]-3-methyl-N-propylanilino]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 72657414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).