chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol

C70H70Cl6O8 — CID 139201984

IUPACchloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol
SMILESClC(Cl)Cl.ClC(Cl)Cl.Oc1c2cccc1Cc1cccc3c1OCCCCCCOc1c4cccc1Cc1cccc(c1O)Cc1cccc(c1OCCCCCCOc1c(cccc1Cc1cccc(c1O)C3)C2)Cc1cccc(c1O)C4
InChIInChI=1S/C68H68O8.2CHCl3/c69-61-45-17-9-21-49(61)41-57-29-15-30-58-42-50-22-10-18-46(62(50)70)38-54-26-13-25-53(37-45)65(54)73-33-5-1-2-6-34-74-66-55-27-14-28-56(66)40-48-20-12-24-52(64(48)72)44-60-32-16-31-59(43-51-23-11-19-47(39-55)63(51)71)68(60)76-36-8-4-3-7-35-75-67(57)58;2*2-1(3)4/h9-32,69-72H,1-8,33-44H2;2*1H
InChIKeySEQXIGYYMKRNAJ-UHFFFAOYSA-N
MW1252.04 g/mol
LogP18.18
Rot. Bonds

About chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol

chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol (PubChem CID 139201984) has the molecular formula C70H70Cl6O8 and a molecular weight of 1252.04 g/mol. Its IUPAC name is chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol.

Molecular Properties

Compound Namechloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol
PubChem CID139201984
Molecular FormulaC70H70Cl6O8
Molecular Weight1252.04 g/mol
Exact Mass1248.32
IUPAC Namechloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol
SMILESClC(Cl)Cl.ClC(Cl)Cl.Oc1c2cccc1Cc1cccc3c1OCCCCCCOc1c4cccc1Cc1cccc(c1O)Cc1cccc(c1OCCCCCCOc1c(cccc1Cc1cccc(c1O)C3)C2)Cc1cccc(c1O)C4
InChIInChI=1S/C68H68O8.2CHCl3/c69-61-45-17-9-21-49(61)41-57-29-15-30-58-42-50-22-10-18-46(62(50)70)38-54-26-13-25-53(37-45)65(54)73-33-5-1-2-6-34-74-66-55-27-14-28-56(66)40-48-20-12-24-52(64(48)72)44-60-32-16-31-59(43-51-23-11-19-47(39-55)63(51)71)68(60)76-36-8-4-3-7-35-75-67(57)58;2*2-1(3)4/h9-32,69-72H,1-8,33-44H2;2*1H
InChIKeySEQXIGYYMKRNAJ-UHFFFAOYSA-N
XLogP18.18
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.04
LogP ≤ 518.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol?
The IUPAC name of chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol (CID 139201984) is chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol.
What is the SMILES notation for chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol?
The canonical SMILES for chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol is ClC(Cl)Cl.ClC(Cl)Cl.Oc1c2cccc1Cc1cccc3c1OCCCCCCOc1c4cccc1Cc1cccc(c1O)Cc1cccc(c1OCCCCCCOc1c(cccc1Cc1cccc(c1O)C3)C2)Cc1cccc(c1O)C4.
What is the InChIKey of chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol?
The InChIKey is SEQXIGYYMKRNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68O8.2CHCl3/c69-61-45-17-9-21-49(61)41-57-29-15-30-58-42-50-22-10-18-46(62(50)70)38-54-26-13-25-53(37-45)65(54)73-33-5-1-2-6-34-74-66-55-27-14-28-56(66)40-48-20-12-24-52(64(48)72)44-60-32-16-31-59(43-51-23-11-19-47(39-55)63(51)71)68(60)76-36-8-4-3-7-35-75-67(57)58;2*2-1(3)4/h9-32,69-72H,1-8,33-44H2;2*1H.
What are the key properties of chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol?
chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol has a molecular weight of 1252.04 g/mol, XLogP of 18.18, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;3,10,30,37-tetraoxaundecacyclo[37.15.7.712,28.118,22.145,49.156,60.02,51.011,16.024,29.038,43.165,69]doheptaconta-1(54),2(51),11(16),12,14,18(71),19,21,24(29),25,27,38(43),39,41,45,47,49(63),52,56(62),57,59,65,67,69(72)-tetracosaene-62,63,71,72-tetrol is sourced from PubChem (CID 139201984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).