6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine

C40H30O4P2 — CID 101159100

IUPAC6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine
SMILESc1ccc2c(c1)op(-c1cc3ccc1CCc1ccc(c(-p4oc5ccccc5c5ccccc5o4)c1)CC3)oc1ccccc12
InChIInChI=1S/C40H30O4P2/c1-5-13-35-31(9-1)32-10-2-6-14-36(32)42-45(41-35)39-25-27-17-21-29(39)23-19-28-18-22-30(24-20-27)40(26-28)46-43-37-15-7-3-11-33(37)34-12-4-8-16-38(34)44-46/h1-18,21-22,25-26H,19-20,23-24H2
InChIKeySZHMYHRIORIJMT-UHFFFAOYSA-N
MW636.62 g/mol
LogP12.76
Rot. Bonds2

About 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine

6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 101159100) has the molecular formula C40H30O4P2 and a molecular weight of 636.62 g/mol. Its IUPAC name is 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID101159100
Molecular FormulaC40H30O4P2
Molecular Weight636.62 g/mol
Exact Mass636.16
IUPAC Name6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine
SMILESc1ccc2c(c1)op(-c1cc3ccc1CCc1ccc(c(-p4oc5ccccc5c5ccccc5o4)c1)CC3)oc1ccccc12
InChIInChI=1S/C40H30O4P2/c1-5-13-35-31(9-1)32-10-2-6-14-36(32)42-45(41-35)39-25-27-17-21-29(39)23-19-28-18-22-30(24-20-27)40(26-28)46-43-37-15-7-3-11-33(37)34-12-4-8-16-38(34)44-46/h1-18,21-22,25-26H,19-20,23-24H2
InChIKeySZHMYHRIORIJMT-UHFFFAOYSA-N
XLogP12.76
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Related Compounds

Dibenzo(d,f)(1,3,2)dioxaphosphepin, 6-chloro-
CID 612102
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
(S,S)-Kelliphite
CID 11815482
(R)-4-Phenoxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
CID 10525496
Binaphos
CID 10898017
4-Phenyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
CID 12990041
13-(2-Methylphenyl)-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 59827441
13-(2-Phenylphenyl)-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 59827442
4,8-Bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 139247679
13-[1-[2-(12,14-Dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]oxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaene
CID 11193894
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
[1-[2-[(10,16-Dimethyl-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)oxy]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
CID 10676784

Frequently Asked Questions

What is the IUPAC name of 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine (CID 101159100) is 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine is c1ccc2c(c1)op(-c1cc3ccc1CCc1ccc(c(-p4oc5ccccc5c5ccccc5o4)c1)CC3)oc1ccccc12.
What is the InChIKey of 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is SZHMYHRIORIJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O4P2/c1-5-13-35-31(9-1)32-10-2-6-14-36(32)42-45(41-35)39-25-27-17-21-29(39)23-19-28-18-22-30(24-20-27)40(26-28)46-43-37-15-7-3-11-33(37)34-12-4-8-16-38(34)44-46/h1-18,21-22,25-26H,19-20,23-24H2.
What are the key properties of 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine?
6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 636.62 g/mol, XLogP of 12.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(11-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 101159100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).