(4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

C117H84Cl9F2N13O8 — CID 159622190

About (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

(4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (PubChem CID 159622190) has the molecular formula C117H84Cl9F2N13O8 and a molecular weight of 2157.11 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
• PubChem CID: 159622190
• Molecular Formula: C117H84Cl9F2N13O8
• Molecular Weight: 2157.11 g/mol
• Exact Mass: 2151.37
• IUPAC Name: (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
• SMILES: [C-]#[N+]c1c(NC(=O)OCCc2ccccc2Cl)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.[C-]#[N+]c1c(NC(=O)OCCc2ccccn2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.[C-]#[N+]c1c(NC(=O)OCc2ccc(C(C)(C)C)cc2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.[C-]#[N+]c1c(NC(=O)OCc2ccc(F)c(F)c2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C32H27Cl2N3O2.C29H20Cl3N3O2.C28H17Cl2F2N3O2.C28H20Cl2N4O2/c1-32(2,3)22-12-9-19(10-13-22)18-39-31(38)37-30-29(35-4)28-21(17-36-30)15-25(23-7-5-6-8-24(23)28)20-11-14-26(33)27(34)16-20;1-33-27-26-19(16-34-28(27)35-29(36)37-13-12-17-6-2-5-9-23(17)30)14-22(20-7-3-4-8-21(20)26)18-10-11-24(31)25(32)15-18;1-33-26-25-17(13-34-27(26)35-28(36)37-14-15-6-9-23(31)24(32)10-15)11-20(18-4-2-3-5-19(18)25)16-7-8-21(29)22(30)12-16;1-31-26-25-18(16-33-27(26)34-28(35)36-13-11-19-6-4-5-12-32-19)14-22(20-7-2-3-8-21(20)25)17-9-10-23(29)24(30)15-17/h5-14,16-17,25H,15,18H2,1-3H3,(H,36,37,38);2-11,15-16,22H,12-14H2,(H,34,35,36);2-10,12-13,20H,11,14H2,(H,34,35,36);2-10,12,15-16,22H,11,13-14H2,(H,33,34,35)
• InChIKey: MOAMHMVLERNUIX-UHFFFAOYSA-N
• XLogP: 33.88
• TPSA: 235.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2157.11
LogP ≤ 5	33.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?

The IUPAC name of (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (CID 159622190) is (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

What is the SMILES notation for (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?

The canonical SMILES for (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is [C-]#[N+]c1c(NC(=O)OCCc2ccccc2Cl)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.[C-]#[N+]c1c(NC(=O)OCCc2ccccn2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.[C-]#[N+]c1c(NC(=O)OCc2ccc(C(C)(C)C)cc2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.[C-]#[N+]c1c(NC(=O)OCc2ccc(F)c(F)c2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.

What is the InChIKey of (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?

The InChIKey is MOAMHMVLERNUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2N3O2.C29H20Cl3N3O2.C28H17Cl2F2N3O2.C28H20Cl2N4O2/c1-32(2,3)22-12-9-19(10-13-22)18-39-31(38)37-30-29(35-4)28-21(17-36-30)15-25(23-7-5-6-8-24(23)28)20-11-14-26(33)27(34)16-20;1-33-27-26-19(16-34-28(27)35-29(36)37-13-12-17-6-2-5-9-23(17)30)14-22(20-7-3-4-8-21(20)26)18-10-11-24(31)25(32)15-18;1-33-26-25-17(13-34-27(26)35-28(36)37-14-15-6-9-23(31)24(32)10-15)11-20(18-4-2-3-5-19(18)25)16-7-8-21(29)22(30)12-16;1-31-26-25-18(16-33-27(26)34-28(35)36-13-11-19-6-4-5-12-32-19)14-22(20-7-2-3-8-21(20)25)17-9-10-23(29)24(30)15-17/h5-14,16-17,25H,15,18H2,1-3H3,(H,36,37,38);2-11,15-16,22H,12-14H2,(H,34,35,36);2-10,12-13,20H,11,14H2,(H,34,35,36);2-10,12,15-16,22H,11,13-14H2,(H,33,34,35).

What are the key properties of (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?

(4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate has a molecular weight of 2157.11 g/mol, XLogP of 33.88, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is sourced from PubChem (CID 159622190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).