carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium)

C77H100BCl3I4N12O2V3-3 — CID 161267043

About carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium)

carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium) (PubChem CID 161267043) has the molecular formula C77H100BCl3I4N12O2V3-3 and a molecular weight of 2003.35 g/mol. Its IUPAC name is carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium).

Molecular Properties

• Compound Name: carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium)
• PubChem CID: 161267043
• Molecular Formula: C77H100BCl3I4N12O2V3-3
• Molecular Weight: 2003.35 g/mol
• Exact Mass: 2001.18
• IUPAC Name: carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium)
• SMILES: CC1(C)OB(c2ccccc2N)OC1(C)C.Cc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c(I)c1Cl.Cc1ncc([C@@H]2CCCN2C)c2c1[nH]c1ccccc12.I[V](I)I.[CH3-].[CH3-].[CH3-].[V].[V]
• InChI: InChI=1S/2C17H20ClN3.C17H19N3.C12H18BNO2.C11H14ClIN2.3CH3.3HI.3V/c2*1-11-17(18)16(12-6-3-4-7-14(12)19)13(10-20-11)15-8-5-9-21(15)2;1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2;1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;1-7-10(12)11(13)8(6-14-7)9-4-3-5-15(9)2;;;;;;;;;/h2*3-4,6-7,10,15H,5,8-9,19H2,1-2H3;3-4,6-7,10,15,19H,5,8-9H2,1-2H3;5-8H,14H2,1-4H3;6,9H,3-5H2,1-2H3;3*1H3;3*1H;;;/q;;;;;3*-1;;;;;;+3/p-3/t3*15-;;9-;;;;;;;;;/m000.0........./s1
• InChIKey: SSSWYUPJKIYFNE-LWKXSPOMSA-K
• XLogP: 20.89
• TPSA: 176.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.35
LogP ≤ 5	20.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium)?

The IUPAC name of carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium) (CID 161267043) is carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium).

What is the SMILES notation for carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium)?

The canonical SMILES for carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium) is CC1(C)OB(c2ccccc2N)OC1(C)C.Cc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c(-c2ccccc2N)c1Cl.Cc1ncc([C@@H]2CCCN2C)c(I)c1Cl.Cc1ncc([C@@H]2CCCN2C)c2c1[nH]c1ccccc12.I[V](I)I.[CH3-].[CH3-].[CH3-].[V].[V].

What is the InChIKey of carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium)?

The InChIKey is SSSWYUPJKIYFNE-LWKXSPOMSA-K. The full InChI is InChI=1S/2C17H20ClN3.C17H19N3.C12H18BNO2.C11H14ClIN2.3CH3.3HI.3V/c2*1-11-17(18)16(12-6-3-4-7-14(12)19)13(10-20-11)15-8-5-9-21(15)2;1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2;1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;1-7-10(12)11(13)8(6-14-7)9-4-3-5-15(9)2;;;;;;;;;/h2*3-4,6-7,10,15H,5,8-9,19H2,1-2H3;3-4,6-7,10,15,19H,5,8-9H2,1-2H3;5-8H,14H2,1-4H3;6,9H,3-5H2,1-2H3;3*1H3;3*1H;;;/q;;;;;3*-1;;;;;;+3/p-3/t3*15-;;9-;;;;;;;;;/m000.0........./s1.

What are the key properties of carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium)?

carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium) has a molecular weight of 2003.35 g/mol, XLogP of 20.89, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;3-chloro-4-iodo-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;bis(2-[3-chloro-2-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-4-pyridinyl]aniline);1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;triiodovanadium;bis(vanadium) is sourced from PubChem (CID 161267043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).