tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate

C84H100N12O10+2 — CID 118279062

About tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate

tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate (PubChem CID 118279062) has the molecular formula C84H100N12O10+2 and a molecular weight of 1437.80 g/mol. Its IUPAC name is tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate
• PubChem CID: 118279062
• Molecular Formula: C84H100N12O10+2
• Molecular Weight: 1437.80 g/mol
• Exact Mass: 1436.77
• IUPAC Name: tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate
• SMILES: Cc1cc2nc3cc(C)c(N(CCCCCCNC(=O)c4ccc(-c5ccc(C(=O)NCCCCCCN(C(=O)OC(C)(C)C)c6cc7c(cc6C)nc6cc(C)c(NC(=O)OC(C)(C)C)cc6[n+]7-c6ccccc6)cn5)nc4)C(=O)OC(C)(C)C)cc3[n+](-c3ccccc3)c2cc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C84H98N12O10/c1-53-43-65-71(47-63(53)91-77(99)103-81(5,6)7)95(59-31-23-21-24-32-59)73-49-69(55(3)45-67(73)89-65)93(79(101)105-83(11,12)13)41-29-19-17-27-39-85-75(97)57-35-37-61(87-51-57)62-38-36-58(52-88-62)76(98)86-40-28-18-20-30-42-94(80(102)106-84(14,15)16)70-50-74-68(46-56(70)4)90-66-44-54(2)64(92-78(100)104-82(8,9)10)48-72(66)96(74)60-33-25-22-26-34-60/h21-26,31-38,43-52H,17-20,27-30,39-42H2,1-16H3,(H2,85,86,97,98)/p+2
• InChIKey: LZFPPOISAYQDHV-UHFFFAOYSA-P
• XLogP: 17.49
• TPSA: 253.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.80
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate (CID 118279062) is tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate is Cc1cc2nc3cc(C)c(N(CCCCCCNC(=O)c4ccc(-c5ccc(C(=O)NCCCCCCN(C(=O)OC(C)(C)C)c6cc7c(cc6C)nc6cc(C)c(NC(=O)OC(C)(C)C)cc6[n+]7-c6ccccc6)cn5)nc4)C(=O)OC(C)(C)C)cc3[n+](-c3ccccc3)c2cc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate?

The InChIKey is LZFPPOISAYQDHV-UHFFFAOYSA-P. The full InChI is InChI=1S/C84H98N12O10/c1-53-43-65-71(47-63(53)91-77(99)103-81(5,6)7)95(59-31-23-21-24-32-59)73-49-69(55(3)45-67(73)89-65)93(79(101)105-83(11,12)13)41-29-19-17-27-39-85-75(97)57-35-37-61(87-51-57)62-38-36-58(52-88-62)76(98)86-40-28-18-20-30-42-94(80(102)106-84(14,15)16)70-50-74-68(46-56(70)4)90-66-44-54(2)64(92-78(100)104-82(8,9)10)48-72(66)96(74)60-33-25-22-26-34-60/h21-26,31-38,43-52H,17-20,27-30,39-42H2,1-16H3,(H2,85,86,97,98)/p+2.

What are the key properties of tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate?

tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate has a molecular weight of 1437.80 g/mol, XLogP of 17.49, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-N-[6-[[6-[5-[6-[[3,7-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenylphenazin-10-ium-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]-2-pyridinyl]pyridine-3-carbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 118279062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).