CID 172523915

C67H44BN3O2 — CID 172523915

IUPAC—
SMILESCC(C)(C)c1nc2c3c4c(cc2c2ccccc12)N1c2ccccc2C2(c5ccccc5Oc5ccccc52)c2cccc(c21)B4c1cccc2c1N3c1ccccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C67H44BN3O2/c1-65(2,3)64-40-21-5-4-20-39(40)41-38-54-59-63(60(41)69-64)71-53-33-13-7-23-43(53)67(46-26-10-16-36-57(46)73-58-37-17-11-27-47(58)67)49-29-19-31-51(62(49)71)68(59)50-30-18-28-48-61(50)70(54)52-32-12-6-22-42(52)66(48)44-24-8-14-34-55(44)72-56-35-15-9-25-45(56)66/h4-38H,1-3H3
InChIKeyZRKBBJSYLYXAIN-UHFFFAOYSA-N
MW933.92 g/mol
LogP14.37
Rot. Bonds

About CID 172523915

CID 172523915 (PubChem CID 172523915) has the molecular formula C67H44BN3O2 and a molecular weight of 933.92 g/mol.

Molecular Properties

Compound NameCID 172523915
PubChem CID172523915
Molecular FormulaC67H44BN3O2
Molecular Weight933.92 g/mol
Exact Mass933.35
IUPAC Name—
SMILESCC(C)(C)c1nc2c3c4c(cc2c2ccccc12)N1c2ccccc2C2(c5ccccc5Oc5ccccc52)c2cccc(c21)B4c1cccc2c1N3c1ccccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C67H44BN3O2/c1-65(2,3)64-40-21-5-4-20-39(40)41-38-54-59-63(60(41)69-64)71-53-33-13-7-23-43(53)67(46-26-10-16-36-57(46)73-58-37-17-11-27-47(58)67)49-29-19-31-51(62(49)71)68(59)50-30-18-28-48-61(50)70(54)52-32-12-6-22-42(52)66(48)44-24-8-14-34-55(44)72-56-35-15-9-25-45(56)66/h4-38H,1-3H3
InChIKeyZRKBBJSYLYXAIN-UHFFFAOYSA-N
XLogP14.37
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.92
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene
CID 174026133
26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]
CID 171418512
2'-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-8,8-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-xanthene]
CID 172518629
10,10,14,14-tetramethyl-27-oxa-34-aza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22(36),23,25,28,30,32-pentadecaene
CID 168813648
19-tert-butyl-12,12,26,26-tetramethyl-16,22-bis(9,9'-spirobi[fluorene]-4-yl)-5,33-dioxa-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),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
CID 176828522
13,45-dioxa-20,26,32,38-tetraza-1,7,51-triboraheptadecacyclo[29.25.1.12,6.17,21.18,12.132,52.133,37.138,46.014,19.027,57.039,44.020,62.025,61.026,63.050,59.051,60.056,58]trihexaconta-2(63),3,5,8(62),9,11,14,16,18,21(61),22,24,27(57),28,30,33,35,37(60),39,41,43,46,48,50(59),52,54,56(58)-heptacosaene
CID 169037950
5',8-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]
CID 155605562
17-(3-fluorophenyl)-27,27-dimethyl-7-oxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 164961417
5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-11-(10-phenylspiro[acridine-9,9'-xanthene]-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 172518487
8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]
CID 155605491
10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]spiro[acridine-9,9'-xanthene]
CID 140835374
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-spiro[fluorene-9,9'-xanthene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 172518696

Frequently Asked Questions

What is the IUPAC name of CID 172523915?
The IUPAC name of CID 172523915 (CID 172523915) is not available.
What is the SMILES notation for CID 172523915?
The canonical SMILES for CID 172523915 is CC(C)(C)c1nc2c3c4c(cc2c2ccccc12)N1c2ccccc2C2(c5ccccc5Oc5ccccc52)c2cccc(c21)B4c1cccc2c1N3c1ccccc1C21c2ccccc2Oc2ccccc21.
What is the InChIKey of CID 172523915?
The InChIKey is ZRKBBJSYLYXAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44BN3O2/c1-65(2,3)64-40-21-5-4-20-39(40)41-38-54-59-63(60(41)69-64)71-53-33-13-7-23-43(53)67(46-26-10-16-36-57(46)73-58-37-17-11-27-47(58)67)49-29-19-31-51(62(49)71)68(59)50-30-18-28-48-61(50)70(54)52-32-12-6-22-42(52)66(48)44-24-8-14-34-55(44)72-56-35-15-9-25-45(56)66/h4-38H,1-3H3.
What are the key properties of CID 172523915?
CID 172523915 has a molecular weight of 933.92 g/mol, XLogP of 14.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172523915 is sourced from PubChem (CID 172523915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).