15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C44H27O2PS — CID 118219945

IUPAC15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
SMILESS=P12c3ccc4ccccc4c3Oc3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(c31)Oc1c2ccc2ccccc12
InChIInChI=1S/C44H27O2PS/c48-47-40-21-19-30-15-7-9-17-36(30)42(40)45-38-26-35(27-39(44(38)47)46-43-37-18-10-8-16-31(37)20-22-41(43)47)34-24-32(28-11-3-1-4-12-28)23-33(25-34)29-13-5-2-6-14-29/h1-27H
InChIKeyKIXAIWOZZZVWBT-UHFFFAOYSA-N
MW650.74 g/mol
LogP10.96
Rot. Bonds3

About 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 118219945) has the molecular formula C44H27O2PS and a molecular weight of 650.74 g/mol. Its IUPAC name is 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
PubChem CID118219945
Molecular FormulaC44H27O2PS
Molecular Weight650.74 g/mol
Exact Mass650.15
IUPAC Name15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
SMILESS=P12c3ccc4ccccc4c3Oc3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(c31)Oc1c2ccc2ccccc12
InChIInChI=1S/C44H27O2PS/c48-47-40-21-19-30-15-7-9-17-36(30)42(40)45-38-26-35(27-39(44(38)47)46-43-37-18-10-8-16-31(37)20-22-41(43)47)34-24-32(28-11-3-1-4-12-28)23-33(25-34)29-13-5-2-6-14-29/h1-27H
InChIKeyKIXAIWOZZZVWBT-UHFFFAOYSA-N
XLogP10.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene with MolForge

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Related Compounds

15-phenyl-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 118220294
17-sulfanylidene-10,28-dioxa-17λ5-phosphaheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 118220194
15-(3,5-diphenylphenyl)-12,18-dioxa-1-phosphahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
CID 144879376
21-phenyl-15-triphenylen-2-yl-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene 1-oxide
CID 118220250
21-methyl-15-naphthalen-1-yl-1-sulfanylidene-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaene
CID 118219706
14-naphthalen-2-yl-21-phenyl-12,18-dioxa-1λ5-phosphahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene 1-oxide
CID 118220255
3-(5,17-diphenyl-12-pyridin-3-yl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl)pyridine
CID 118219797
10,28-dioxa-17λ5-phosphaheptacyclo[15.11.1.02,7.09,29.011,16.018,27.021,26]nonacosa-1(29),2,4,6,8,11,13,15,18(27),19,21,23,25-tridecaene 17-oxide
CID 118219669
3-[3-(1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyridine
CID 118220154
1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235
3-(5,17-diphenyl-1-sulfanylidene-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-10-yl)pyridine
CID 118219796
N,11-diphenyl-N-[4-(2-phenylphenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-5-amine
CID 171757608

Frequently Asked Questions

What is the IUPAC name of 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
The IUPAC name of 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 118219945) is 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.
What is the SMILES notation for 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
The canonical SMILES for 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is S=P12c3ccc4ccccc4c3Oc3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(c31)Oc1c2ccc2ccccc12.
What is the InChIKey of 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
The InChIKey is KIXAIWOZZZVWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27O2PS/c48-47-40-21-19-30-15-7-9-17-36(30)42(40)45-38-26-35(27-39(44(38)47)46-43-37-18-10-8-16-31(37)20-22-41(43)47)34-24-32(28-11-3-1-4-12-28)23-33(25-34)29-13-5-2-6-14-29/h1-27H.
What are the key properties of 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?
15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 650.74 g/mol, XLogP of 10.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,5-diphenylphenyl)-1-sulfanylidene-12,18-dioxa-1λ5-phosphaheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 118219945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).