16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene

C46H31N2OPS — CID 163437875

IUPAC16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(N2c3ccc4c(c3-c3cccc5cccc2c35)Sc2ccccc2N4c2ccccc2)cc1
InChIInChI=1S/C46H31N2OPS/c49-50(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-28-26-34(27-29-37)48-40-24-13-15-32-14-12-22-38(44(32)40)45-41(48)30-31-42-46(45)51-43-25-11-10-23-39(43)47(42)33-16-4-1-5-17-33/h1-31H
InChIKeyAWAWTPKOTYQSDV-UHFFFAOYSA-N
MW690.81 g/mol
LogP11.86
Rot. Bonds5

About 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene

16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene (PubChem CID 163437875) has the molecular formula C46H31N2OPS and a molecular weight of 690.81 g/mol. Its IUPAC name is 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene.

Molecular Properties

Compound Name16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene
PubChem CID163437875
Molecular FormulaC46H31N2OPS
Molecular Weight690.81 g/mol
Exact Mass690.19
IUPAC Name16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(N2c3ccc4c(c3-c3cccc5cccc2c35)Sc2ccccc2N4c2ccccc2)cc1
InChIInChI=1S/C46H31N2OPS/c49-50(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-28-26-34(27-29-37)48-40-24-13-15-32-14-12-22-38(44(32)40)45-41(48)30-31-42-46(45)51-43-25-11-10-23-39(43)47(42)33-16-4-1-5-17-33/h1-31H
InChIKeyAWAWTPKOTYQSDV-UHFFFAOYSA-N
XLogP11.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene with MolForge

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Related Compounds

3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine
CID 163854958
11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide
CID 163504704
10-phenyl-4-(5-triphenylen-1-yl-1,2,4-thiadiazol-3-yl)phenothiazine
CID 146533608
N-[4-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 129133944
1-(4-phenylphenyl)benzo[cd]indole-2-thione
CID 630715
1-(4-phenylphenyl)benzo[cd]indol-2-one
CID 629397
10-(4-diphenylphosphorylphenyl)-5H-phenazine
CID 155777542
diphenyl-[3-(10-phenyl-3-thia-10-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaen-7-yl)phenyl]-sulfanylidene-λ5-phosphane;10-(4-diphenylphosphorylphenyl)-3-thia-10-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12,14,16,18-nonaene;diphenyl-[3-(10-pyridin-3-yl-3-thia-10-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12,14,16,18-nonaen-7-yl)phenyl]-sulfanylidene-λ5-phosphane;diphenyl-sulfanylidene-[4-(3-thia-10-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,6,8,12,14,16,18-nonaen-10-yl)phenyl]-λ5-phosphane
CID 158413221
N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 129134061
10-(4-diphenylphosphorylphenyl)-10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaene
CID 118565034
4-bromo-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532953
9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine
CID 155791240

Frequently Asked Questions

What is the IUPAC name of 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene?
The IUPAC name of 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene (CID 163437875) is 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene.
What is the SMILES notation for 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene?
The canonical SMILES for 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(N2c3ccc4c(c3-c3cccc5cccc2c35)Sc2ccccc2N4c2ccccc2)cc1.
What is the InChIKey of 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene?
The InChIKey is AWAWTPKOTYQSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N2OPS/c49-50(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-28-26-34(27-29-37)48-40-24-13-15-32-14-12-22-38(44(32)40)45-41(48)30-31-42-46(45)51-43-25-11-10-23-39(43)47(42)33-16-4-1-5-17-33/h1-31H.
What are the key properties of 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene?
16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene has a molecular weight of 690.81 g/mol, XLogP of 11.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene is sourced from PubChem (CID 163437875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).