5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine]

C54H41BGeN2O — CID 153437645

IUPAC5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine]
SMILESCC1(C)c2cccc3c2B2c4c1cccc4C(C)(C)c1c(N4c5ccccc5[Ge]5(c6ccccc6N(c6ccccc6)c6ccccc65)c5ccccc54)ccc(c12)O3
InChIInChI=1S/C54H41BGeN2O/c1-53(2)35-20-16-21-36-50(35)55-51-37(53)22-17-31-47(51)59-48-33-32-46(49(52(48)55)54(36,3)4)58-44-29-14-10-25-40(44)56(41-26-11-15-30-45(41)58)38-23-8-12-27-42(38)57(34-18-6-5-7-19-34)43-28-13-9-24-39(43)56/h5-33H,1-4H3
InChIKeyHUCMVOABQOONEX-UHFFFAOYSA-N
MW817.36 g/mol
LogP8.53
Rot. Bonds2

About 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine]

5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine] (PubChem CID 153437645) has the molecular formula C54H41BGeN2O and a molecular weight of 817.36 g/mol. Its IUPAC name is 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine].

Molecular Properties

Compound Name5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine]
PubChem CID153437645
Molecular FormulaC54H41BGeN2O
Molecular Weight817.36 g/mol
Exact Mass818.25
IUPAC Name5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine]
SMILESCC1(C)c2cccc3c2B2c4c1cccc4C(C)(C)c1c(N4c5ccccc5[Ge]5(c6ccccc6N(c6ccccc6)c6ccccc65)c5ccccc54)ccc(c12)O3
InChIInChI=1S/C54H41BGeN2O/c1-53(2)35-20-16-21-36-50(35)55-51-37(53)22-17-31-47(51)59-48-33-32-46(49(52(48)55)54(36,3)4)58-44-29-14-10-25-40(44)56(41-26-11-15-30-45(41)58)38-23-8-12-27-42(38)57(34-18-6-5-7-19-34)43-28-13-9-24-39(43)56/h5-33H,1-4H3
InChIKeyHUCMVOABQOONEX-UHFFFAOYSA-N
XLogP8.53
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.36
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine] with MolForge

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Related Compounds

2',7'-dimethyl-10-phenyl-10'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-9,9'-spirobi[acridine]
CID 147093105
CID 148566155
CID 148566155
22,30-diphenyl-11,16-dioxa-22,30-diaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568329
30,30-dimethyl-11,16,22-triphenyl-11,16,22-triaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568286
8',8',22',22'-tetramethyl-8-phenylspiro[1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,14'-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]
CID 153311854
10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[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]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene
CID 140849240
N,N-diphenyl-4-(8,8,22,22-tetramethylspiro[1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]-10'-yl)aniline
CID 153311902
10'-(8,8,14,14,22,22-hexamethyl-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-2',7'-dimethyl-10-phenyl-9,9'-spirobi[acridine]
CID 153437647
2-(9,9-dimethyl-10-phenylacridin-3-yl)-10-phenylphenoxazine
CID 146652293
ethane;10-phenylphenoxazine
CID 123756019
22-methyl-8,14,22-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 163623437
10'-(4-fluorophenyl)-8,8,22,22-tetramethylspiro[1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]
CID 153311881

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine]?
The IUPAC name of 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine] (CID 153437645) is 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine].
What is the SMILES notation for 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine]?
The canonical SMILES for 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine] is CC1(C)c2cccc3c2B2c4c1cccc4C(C)(C)c1c(N4c5ccccc5[Ge]5(c6ccccc6N(c6ccccc6)c6ccccc65)c5ccccc54)ccc(c12)O3.
What is the InChIKey of 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine]?
The InChIKey is HUCMVOABQOONEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41BGeN2O/c1-53(2)35-20-16-21-36-50(35)55-51-37(53)22-17-31-47(51)59-48-33-32-46(49(52(48)55)54(36,3)4)58-44-29-14-10-25-40(44)56(41-26-11-15-30-45(41)58)38-23-8-12-27-42(38)57(34-18-6-5-7-19-34)43-28-13-9-24-39(43)56/h5-33H,1-4H3.
What are the key properties of 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine]?
5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine] has a molecular weight of 817.36 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-5'-(14,14,22,22-tetramethyl-8-oxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)-10,10'-spirobi[benzo[b][1,4]benzazagermine] is sourced from PubChem (CID 153437645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).