CID 171720452

C54H45BN2 — CID 171720452

IUPAC—
SMILESc1ccc(N2c3ccccc3B3c4c(ccc5c4-c4ccccc4C54CCCCC4)N(c4ccccc4)c4c3c2cc2c4-c3ccccc3C23CCCCC3)cc1
InChIInChI=1S/C54H45BN2/c1-5-19-36(20-6-1)56-45-28-14-13-27-44(45)55-50-46(30-29-42-48(50)38-23-9-11-25-40(38)53(42)31-15-3-16-32-53)57(37-21-7-2-8-22-37)52-49-39-24-10-12-26-41(39)54(33-17-4-18-34-54)43(49)35-47(56)51(52)55/h1-2,5-14,19-30,35H,3-4,15-18,31-34H2
InChIKeyYOHQTMHVPPKXBE-UHFFFAOYSA-N
MW732.78 g/mol
LogP12.23
Rot. Bonds2

About CID 171720452

CID 171720452 (PubChem CID 171720452) has the molecular formula C54H45BN2 and a molecular weight of 732.78 g/mol.

Molecular Properties

Compound NameCID 171720452
PubChem CID171720452
Molecular FormulaC54H45BN2
Molecular Weight732.78 g/mol
Exact Mass732.37
IUPAC Name—
SMILESc1ccc(N2c3ccccc3B3c4c(ccc5c4-c4ccccc4C54CCCCC4)N(c4ccccc4)c4c3c2cc2c4-c3ccccc3C23CCCCC3)cc1
InChIInChI=1S/C54H45BN2/c1-5-19-36(20-6-1)56-45-28-14-13-27-44(45)55-50-46(30-29-42-48(50)38-23-9-11-25-40(38)53(42)31-15-3-16-32-53)57(37-21-7-2-8-22-37)52-49-39-24-10-12-26-41(39)54(33-17-4-18-34-54)43(49)35-47(56)51(52)55/h1-2,5-14,19-30,35H,3-4,15-18,31-34H2
InChIKeyYOHQTMHVPPKXBE-UHFFFAOYSA-N
XLogP12.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

21-phenyl-15-spiro[cyclopentane-1,9'-fluorene]-2'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,1'-cyclopentane]
CID 171720444
15-phenyl-21-spiro[cyclopentane-1,9'-fluorene]-1'-ylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,1'-cyclopentane]
CID 171720380
8-phenyl-14-spiro[cyclohexane-1,9'-fluorene]-3'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171720560
15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene-5,1'-cyclohexane]
CID 171720664
8-phenyl-14-spiro[cyclopentane-1,9'-fluorene]-2'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171720742
8,14-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171720592
CID 171720478
CID 171720478
(4'R,25S)-16-phenyl-2-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yl]spiro[2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene-25,2'-bicyclo[2.2.1]heptane]
CID 171720695
(10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
CID 171720775
CID 171720747
CID 171720747
(10S)-1',7',7'-trimethyl-15-phenyl-21-[(1S,2S)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
CID 171720608
(4'S,10R)-15-phenyl-21-[(1R,2S,4S)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
CID 171720520

Frequently Asked Questions

What is the IUPAC name of CID 171720452?
The IUPAC name of CID 171720452 (CID 171720452) is not available.
What is the SMILES notation for CID 171720452?
The canonical SMILES for CID 171720452 is c1ccc(N2c3ccccc3B3c4c(ccc5c4-c4ccccc4C54CCCCC4)N(c4ccccc4)c4c3c2cc2c4-c3ccccc3C23CCCCC3)cc1.
What is the InChIKey of CID 171720452?
The InChIKey is YOHQTMHVPPKXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45BN2/c1-5-19-36(20-6-1)56-45-28-14-13-27-44(45)55-50-46(30-29-42-48(50)38-23-9-11-25-40(38)53(42)31-15-3-16-32-53)57(37-21-7-2-8-22-37)52-49-39-24-10-12-26-41(39)54(33-17-4-18-34-54)43(49)35-47(56)51(52)55/h1-2,5-14,19-30,35H,3-4,15-18,31-34H2.
What are the key properties of CID 171720452?
CID 171720452 has a molecular weight of 732.78 g/mol, XLogP of 12.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171720452 is sourced from PubChem (CID 171720452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).