5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane

C70H86N6O2P2 — CID 154006611

IUPAC5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane
SMILESc1ccc(N2C3CC4C(CC5C6C4N(c4ccccc4)C4CCCC7C4P6C4C(CCC6OC8CCCCC8N7C64)N5c4ccccc4)C4C3P3C5C(CCCC5N5C6CCCCC6OC6CCC2C3C65)N4c2ccccc2)cc1
InChIInChI=1S/C70H86N6O2P2/c1-5-19-41(20-6-1)71-53-35-37-59-63-67(53)79-65-49(29-17-31-51(65)75(63)47-27-13-15-33-57(47)77-59)73(43-23-9-3-10-24-43)61-46-40-56-70-62(45(46)39-55(71)69(61)79)74(44-25-11-4-12-26-44)50-30-18-32-52-66(50)80(70)68-54(72(56)42-21-7-2-8-22-42)36-38-60-64(68)76(52)48-28-14-16-34-58(48)78-60/h1-12,19-26,45-70H,13-18,27-40H2
InChIKeyIPIUIPPHUWLJIZ-UHFFFAOYSA-N
MW1105.45 g/mol
LogP12.71
Rot. Bonds4

About 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane

5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane (PubChem CID 154006611) has the molecular formula C70H86N6O2P2 and a molecular weight of 1105.45 g/mol. Its IUPAC name is 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane.

Molecular Properties

Compound Name5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane
PubChem CID154006611
Molecular FormulaC70H86N6O2P2
Molecular Weight1105.45 g/mol
Exact Mass1104.63
IUPAC Name5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane
SMILESc1ccc(N2C3CC4C(CC5C6C4N(c4ccccc4)C4CCCC7C4P6C4C(CCC6OC8CCCCC8N7C64)N5c4ccccc4)C4C3P3C5C(CCCC5N5C6CCCCC6OC6CCC2C3C65)N4c2ccccc2)cc1
InChIInChI=1S/C70H86N6O2P2/c1-5-19-41(20-6-1)71-53-35-37-59-63-67(53)79-65-49(29-17-31-51(65)75(63)47-27-13-15-33-57(47)77-59)73(43-23-9-3-10-24-43)61-46-40-56-70-62(45(46)39-55(71)69(61)79)74(44-25-11-4-12-26-44)50-30-18-32-52-66(50)80(70)68-54(72(56)42-21-7-2-8-22-42)36-38-60-64(68)76(52)48-28-14-16-34-58(48)78-60/h1-12,19-26,45-70H,13-18,27-40H2
InChIKeyIPIUIPPHUWLJIZ-UHFFFAOYSA-N
XLogP12.71
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.45
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane with MolForge

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Related Compounds

16-phenyl-11,21-dioxa-4,16,28-triaza-1-phosphadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontane
CID 154006593
5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
CID 77440573
5,7,12,14-tetraphenyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,12a,13,13a,14a-octadecahydroquinoxalino[2,3-b]phenazine
CID 173381467
13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-ol
CID 77440560
5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
CID 123181283
16-(9,9-dimethylacridin-10-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
CID 77473935
8-oxa-1-azahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosane
CID 147264141
15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine
CID 174085706
4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile
CID 123508103
(3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione
CID 11831342
3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]
CID 15745050
(3aR,9aR)-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 102238187

Frequently Asked Questions

What is the IUPAC name of 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane?
The IUPAC name of 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane (CID 154006611) is 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane.
What is the SMILES notation for 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane?
The canonical SMILES for 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane is c1ccc(N2C3CC4C(CC5C6C4N(c4ccccc4)C4CCCC7C4P6C4C(CCC6OC8CCCCC8N7C64)N5c4ccccc4)C4C3P3C5C(CCCC5N5C6CCCCC6OC6CCC2C3C65)N4c2ccccc2)cc1.
What is the InChIKey of 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane?
The InChIKey is IPIUIPPHUWLJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H86N6O2P2/c1-5-19-41(20-6-1)71-53-35-37-59-63-67(53)79-65-49(29-17-31-51(65)75(63)47-27-13-15-33-57(47)77-59)73(43-23-9-3-10-24-43)61-46-40-56-70-62(45(46)39-55(71)69(61)79)74(44-25-11-4-12-26-44)50-30-18-32-52-66(50)80(70)68-54(72(56)42-21-7-2-8-22-42)36-38-60-64(68)76(52)48-28-14-16-34-58(48)78-60/h1-12,19-26,45-70H,13-18,27-40H2.
What are the key properties of 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane?
5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane has a molecular weight of 1105.45 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,27,32,54-tetraphenyl-10,37-dioxa-5,17,27,32,44,54-hexaza-20,47-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentacontane is sourced from PubChem (CID 154006611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).