5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

C54H32NO3P — CID 138742029

IUPAC5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
SMILESO=P(c1ccc2oc3ccccc3c2c1)(c1ccc2oc3ccccc3c2c1)c1ccc2c(c1)c1ccccc1c1cc3c4ccccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C54H32NO3P/c56-59(35-23-26-53-47(29-35)41-17-7-10-20-51(41)57-53,36-24-27-54-48(30-36)42-18-8-11-21-52(42)58-54)34-22-25-39-43(28-34)37-14-4-5-15-38(37)44-31-46-40-16-6-9-19-49(40)55(50(46)32-45(39)44)33-12-2-1-3-13-33/h1-32H
InChIKeySCZFBYOVFQZWDS-UHFFFAOYSA-N
MW773.83 g/mol
LogP13.68
Rot. Bonds4

About 5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 138742029) has the molecular formula C54H32NO3P and a molecular weight of 773.83 g/mol. Its IUPAC name is 5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
PubChem CID138742029
Molecular FormulaC54H32NO3P
Molecular Weight773.83 g/mol
Exact Mass773.21
IUPAC Name5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
SMILESO=P(c1ccc2oc3ccccc3c2c1)(c1ccc2oc3ccccc3c2c1)c1ccc2c(c1)c1ccccc1c1cc3c4ccccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C54H32NO3P/c56-59(35-23-26-53-47(29-35)41-17-7-10-20-51(41)57-53,36-24-27-54-48(30-36)42-18-8-11-21-52(42)58-54)34-22-25-39-43(28-34)37-14-4-5-15-38(37)44-31-46-40-16-6-9-19-49(40)55(50(46)32-45(39)44)33-12-2-1-3-13-33/h1-32H
InChIKeySCZFBYOVFQZWDS-UHFFFAOYSA-N
XLogP13.68
TPSA48.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.83
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-bis(4-phenylphenyl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 138742058
9-[4-[(4-carbazol-9-ylphenyl)-phenylphosphoryl]phenyl]carbazole;9-(8-diphenylphosphoryldibenzofuran-2-yl)carbazole;3-diphenylphosphoryl-9-(4-diphenylphosphorylphenyl)carbazole
CID 159051293
30-(9-phenylcarbazol-2-yl)-5-oxa-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
CID 118361078
11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 102324620
28-(4-carbazol-9-ylphenyl)-24-phenyl-14-oxa-24-azaheptacyclo[19.11.0.02,7.08,13.015,20.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,15,17,19,21,23(31),25(30),26,28-pentadecaene
CID 130294395
30-(3,5-diphenylphenyl)-14-oxa-30-azaheptacyclo[19.11.0.02,7.08,13.015,20.023,31.024,29]dotriaconta-1(21),2,4,6,8,10,12,15,17,19,22,24,26,28,31-pentadecaene
CID 118614794
10-dibenzofuran-3-yl-23-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324824
9-phenyl-3-[(9-phenylcarbazol-3-yl)-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phosphoryl]carbazole
CID 139538399
7-[4-(8-phenyldibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 171612092
15-(9-dibenzofuran-3-ylcarbazol-3-yl)-11,19-diphenyl-11,15,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 174349854
9-[3-(8-carbazol-9-yldibenzofuran-4-yl)phenyl]-3-[phenyl-[3-(3-phenylphenyl)phenyl]phosphoryl]carbazole;9-dibenzofuran-2-yl-2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazol-9-yl]carbazole;3-phenyl-9-[8-[8-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole
CID 159899948
3-(8,15-dioxatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2(7),3,5,9,11,13,16,18-nonaen-4-yl)-9-phenylcarbazole
CID 145223329

Frequently Asked Questions

What is the IUPAC name of 5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The IUPAC name of 5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (CID 138742029) is 5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.
What is the SMILES notation for 5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The canonical SMILES for 5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is O=P(c1ccc2oc3ccccc3c2c1)(c1ccc2oc3ccccc3c2c1)c1ccc2c(c1)c1ccccc1c1cc3c4ccccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of 5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The InChIKey is SCZFBYOVFQZWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32NO3P/c56-59(35-23-26-53-47(29-35)41-17-7-10-20-51(41)57-53,36-24-27-54-48(30-36)42-18-8-11-21-52(42)58-54)34-22-25-39-43(28-34)37-14-4-5-15-38(37)44-31-46-40-16-6-9-19-49(40)55(50(46)32-45(39)44)33-12-2-1-3-13-33/h1-32H.
What are the key properties of 5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 773.83 g/mol, XLogP of 13.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-di(dibenzofuran-2-yl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 138742029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).