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]

C60H51BN2 — CID 153437647

IUPAC10'-(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]
SMILESCc1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cc(C)ccc1N2c1cc2c3c(c1)C(C)(C)c1cccc4c1B3c1c(cccc1C2(C)C)C4(C)C
InChIInChI=1S/C60H51BN2/c1-36-28-30-52-46(32-36)60(40-20-12-14-26-50(40)62(38-18-10-9-11-19-38)51-27-15-13-21-41(51)60)47-33-37(2)29-31-53(47)63(52)39-34-48-56-49(35-39)59(7,8)45-25-17-23-43-55(45)61(56)54-42(57(43,3)4)22-16-24-44(54)58(48,5)6/h9-35H,1-8H3
InChIKeyDPZIRCSNRVBFBV-UHFFFAOYSA-N
MW810.89 g/mol
LogP12.69
Rot. Bonds2

About 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]

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] (PubChem CID 153437647) has the molecular formula C60H51BN2 and a molecular weight of 810.89 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name10'-(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]
PubChem CID153437647
Molecular FormulaC60H51BN2
Molecular Weight810.89 g/mol
Exact Mass810.41
IUPAC Name10'-(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]
SMILESCc1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cc(C)ccc1N2c1cc2c3c(c1)C(C)(C)c1cccc4c1B3c1c(cccc1C2(C)C)C4(C)C
InChIInChI=1S/C60H51BN2/c1-36-28-30-52-46(32-36)60(40-20-12-14-26-50(40)62(38-18-10-9-11-19-38)51-27-15-13-21-41(51)60)47-33-37(2)29-31-53(47)63(52)39-34-48-56-49(35-39)59(7,8)45-25-17-23-43-55(45)61(56)54-42(57(43,3)4)22-16-24-44(54)58(48,5)6/h9-35H,1-8H3
InChIKeyDPZIRCSNRVBFBV-UHFFFAOYSA-N
XLogP12.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.89
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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] 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
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'-(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
10-[4-(9,10-diphenylacridin-9-yl)phenyl]-2,7-dimethyl-9,9-diphenylacridine
CID 135226075
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
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
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188
10'-(4-isocyanophenyl)-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 153311889
8,16,16,24-tetramethyl-5,5,12,20,27,27-hexakis-phenyl-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
CID 71004390
5,5,12,12,26,26,33,33-octamethyl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 163585402
CID 148566155
CID 148566155
CID 137451115
CID 137451115

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cc(C)ccc1N2c1cc2c3c(c1)C(C)(C)c1cccc4c1B3c1c(cccc1C2(C)C)C4(C)C.
What is the InChIKey of 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]?
The InChIKey is DPZIRCSNRVBFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51BN2/c1-36-28-30-52-46(32-36)60(40-20-12-14-26-50(40)62(38-18-10-9-11-19-38)51-27-15-13-21-41(51)60)47-33-37(2)29-31-53(47)63(52)39-34-48-56-49(35-39)59(7,8)45-25-17-23-43-55(45)61(56)54-42(57(43,3)4)22-16-24-44(54)58(48,5)6/h9-35H,1-8H3.
What are the key properties of 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]?
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] has a molecular weight of 810.89 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 153437647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).