13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C56H38O4P2 — CID 11982394

IUPAC13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESc1ccc2c(c1)ccc1op(-c3cc4ccc3CCc3ccc(c(-p5oc6ccc7ccccc7c6c6c(ccc7ccccc76)o5)c3)CC4)oc3ccc4ccccc4c3c12
InChIInChI=1S/C56H38O4P2/c1-5-13-43-37(9-1)25-29-47-53(43)54-44-14-6-2-10-38(44)26-30-48(54)58-61(57-47)51-33-35-17-21-41(51)23-19-36-18-22-42(24-20-35)52(34-36)62-59-49-31-27-39-11-3-7-15-45(39)55(49)56-46-16-8-4-12-40(46)28-32-50(56)60-62/h1-18,21-22,25-34H,19-20,23-24H2
InChIKeyJQVXZAJWEOHSJM-UHFFFAOYSA-N
MW836.86 g/mol
LogP17.37
Rot. Bonds2

About 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 11982394) has the molecular formula C56H38O4P2 and a molecular weight of 836.86 g/mol. Its IUPAC name is 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID11982394
Molecular FormulaC56H38O4P2
Molecular Weight836.86 g/mol
Exact Mass836.22
IUPAC Name13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESc1ccc2c(c1)ccc1op(-c3cc4ccc3CCc3ccc(c(-p5oc6ccc7ccccc7c6c6c(ccc7ccccc76)o5)c3)CC4)oc3ccc4ccccc4c3c12
InChIInChI=1S/C56H38O4P2/c1-5-13-43-37(9-1)25-29-47-53(43)54-44-14-6-2-10-38(44)26-30-48(54)58-61(57-47)51-33-35-17-21-41(51)23-19-36-18-22-42(24-20-35)52(34-36)62-59-49-31-27-39-11-3-7-15-45(39)55(49)56-46-16-8-4-12-40(46)28-32-50(56)60-62/h1-18,21-22,25-34H,19-20,23-24H2
InChIKeyJQVXZAJWEOHSJM-UHFFFAOYSA-N
XLogP17.37
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.86
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Related Compounds

6,6'-((3,3',5,5'-Tetrakis(1,1-dimethylethyl)(1,1'-biphenyl)-2,2'-diyl)bis(oxy))bis(dibenzo(d,f)(1,3,2)dioxaphosphepin)
CID 10963933
13-Chloro-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 4372074
(S)-(+)-(3,5-Dioxa-4-phospha-cyclohepta[2,1-a;3,4-a']dinaphthalen-4-yl)dimethylamine
CID 10893715
(S,S)-Kelliphite
CID 11815482
N,N,2,6-Tetramethyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine
CID 11452018
10,16-bis(4-fluorophenyl)-N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-amine
CID 101499255
(11bS)-4-Methoxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
CID 10148332
(R)-4-Phenoxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
CID 10525496
Binaphos
CID 10898017
13-(2-Bromophenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 12148401
4-Phenyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
CID 12990041
4-Isopropoxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
CID 22323386

Frequently Asked Questions

What is the IUPAC name of 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 11982394) is 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is c1ccc2c(c1)ccc1op(-c3cc4ccc3CCc3ccc(c(-p5oc6ccc7ccccc7c6c6c(ccc7ccccc76)o5)c3)CC4)oc3ccc4ccccc4c3c12.
What is the InChIKey of 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is JQVXZAJWEOHSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38O4P2/c1-5-13-43-37(9-1)25-29-47-53(43)54-44-14-6-2-10-38(44)26-30-48(54)58-61(57-47)51-33-35-17-21-41(51)23-19-36-18-22-42(24-20-35)52(34-36)62-59-49-31-27-39-11-3-7-15-45(39)55(49)56-46-16-8-4-12-40(46)28-32-50(56)60-62/h1-18,21-22,25-34H,19-20,23-24H2.
What are the key properties of 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 836.86 g/mol, XLogP of 17.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[11-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 11982394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).