chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone)

C146H90Cl12N4O22S4 — CID 139120140

About chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone)

chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone) (PubChem CID 139120140) has the molecular formula C146H90Cl12N4O22S4 and a molecular weight of 2806.04 g/mol. Its IUPAC name is chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone).

Molecular Properties

• Compound Name: chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone)
• PubChem CID: 139120140
• Molecular Formula: C146H90Cl12N4O22S4
• Molecular Weight: 2806.04 g/mol
• Exact Mass: 2798.12
• IUPAC Name: chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone)
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1c2ccc3c4c5ccc(c24)C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C3=O)C5=O.O=C1c2ccc3c4c5ccc(c24)C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C3=O)C5=O.c1cc2ccc3ccc(COCc4ccc(COCc5ccc6ccc7cccc8ccc5c6c78)cc4)c4ccc(c1)c2c34
• InChI: InChI=1S/2C50H28N2O10S2.C42H30O2.4CHCl3/c2*53-47-41-23-25-43-46-44-26-24-42(45(41)46)48(54)51(47)31-3-1-5-35(27-31)61-33-11-19-39(20-12-33)63(57,58)37-15-7-29(8-16-37)30-9-17-38(18-10-30)64(59,60)40-21-13-34(14-22-40)62-36-6-2-4-32(28-36)52(49(43)55)50(44)56;1-3-29-11-13-33-15-17-35(37-21-19-31(5-1)39(29)41(33)37)25-43-23-27-7-9-28(10-8-27)24-44-26-36-18-16-34-14-12-30-4-2-6-32-20-22-38(36)42(34)40(30)32;4*2-1(3)4/h2*1-28H;1-22H,23-26H2;4*1H
• InChIKey: RPSUGPQMDZBCOR-UHFFFAOYSA-N
• XLogP: 38.20
• TPSA: 341.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2806.04
LogP ≤ 5	38.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone)?

The IUPAC name of chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone) (CID 139120140) is chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone).

What is the SMILES notation for chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone)?

The canonical SMILES for chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone) is ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1c2ccc3c4c5ccc(c24)C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C3=O)C5=O.O=C1c2ccc3c4c5ccc(c24)C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C3=O)C5=O.c1cc2ccc3ccc(COCc4ccc(COCc5ccc6ccc7cccc8ccc5c6c78)cc4)c4ccc(c1)c2c34.

What is the InChIKey of chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone)?

The InChIKey is RPSUGPQMDZBCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H28N2O10S2.C42H30O2.4CHCl3/c2*53-47-41-23-25-43-46-44-26-24-42(45(41)46)48(54)51(47)31-3-1-5-35(27-31)61-33-11-19-39(20-12-33)63(57,58)37-15-7-29(8-16-37)30-9-17-38(18-10-30)64(59,60)40-21-13-34(14-22-40)62-36-6-2-4-32(28-36)52(49(43)55)50(44)56;1-3-29-11-13-33-15-17-35(37-21-19-31(5-1)39(29)41(33)37)25-43-23-27-7-9-28(10-8-27)24-44-26-36-18-16-34-14-12-30-4-2-6-32-20-22-38(36)42(34)40(30)32;4*2-1(3)4/h2*1-28H;1-22H,23-26H2;4*1H.

What are the key properties of chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone)?

chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone) has a molecular weight of 2806.04 g/mol, XLogP of 38.20, 8 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for chloroform;1-[[4-(pyren-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene;bis(6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone) is sourced from PubChem (CID 139120140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).