CID 174333556

C54H31B2N2 — CID 174333556

IUPAC—
SMILES[B]1c2cc(-n3c4ccccc4c4ccccc43)cc3c2-n2c4c1ccc1c5ccccc5c5ccc(c2c5c14)B3c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C54H31B2N2/c1-3-14-32(15-4-1)35-22-13-23-36(33-16-5-2-6-17-33)51(35)56-45-29-27-42-38-19-8-7-18-37(38)41-26-28-43-53-49(41)50(42)54(45)58(53)52-44(55-43)30-34(31-46(52)56)57-47-24-11-9-20-39(47)40-21-10-12-25-48(40)57/h1-31H
InChIKeyZDWOAHUBERGFNQ-UHFFFAOYSA-N
MW729.48 g/mol
LogP9.76
Rot. Bonds4

About CID 174333556

CID 174333556 (PubChem CID 174333556) has the molecular formula C54H31B2N2 and a molecular weight of 729.48 g/mol.

Molecular Properties

Compound NameCID 174333556
PubChem CID174333556
Molecular FormulaC54H31B2N2
Molecular Weight729.48 g/mol
Exact Mass729.27
IUPAC Name—
SMILES[B]1c2cc(-n3c4ccccc4c4ccccc43)cc3c2-n2c4c1ccc1c5ccccc5c5ccc(c2c5c14)B3c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C54H31B2N2/c1-3-14-32(15-4-1)35-22-13-23-36(33-16-5-2-6-17-33)51(35)56-45-29-27-42-38-19-8-7-18-37(38)41-26-28-43-53-49(41)50(42)54(45)58(53)52-44(55-43)30-34(31-46(52)56)57-47-24-11-9-20-39(47)40-21-10-12-25-48(40)57/h1-31H
InChIKeyZDWOAHUBERGFNQ-UHFFFAOYSA-N
XLogP9.76
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.48
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 171620854
CID 174333741
CID 174333741
15,27-bis(9-phenylcarbazol-4-yl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 174333673
28-carbazol-9-yl-4,11,45,52-tetraphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene
CID 172522333
11-carbazol-9-yl-4,18-di(dibenzothiophen-1-yl)-8,14-bis(2-phenylphenyl)-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 171399715
CID 171620865
CID 171620865
26-phenyl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25(30),26,28-pentadecaene
CID 177271722
28-carbazol-9-yl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305
5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 177074818
2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 169073506
5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 166009245
5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]indolo[3,2-c]carbazole
CID 168757527

Frequently Asked Questions

What is the IUPAC name of CID 174333556?
The IUPAC name of CID 174333556 (CID 174333556) is not available.
What is the SMILES notation for CID 174333556?
The canonical SMILES for CID 174333556 is [B]1c2cc(-n3c4ccccc4c4ccccc43)cc3c2-n2c4c1ccc1c5ccccc5c5ccc(c2c5c14)B3c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of CID 174333556?
The InChIKey is ZDWOAHUBERGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31B2N2/c1-3-14-32(15-4-1)35-22-13-23-36(33-16-5-2-6-17-33)51(35)56-45-29-27-42-38-19-8-7-18-37(38)41-26-28-43-53-49(41)50(42)54(45)58(53)52-44(55-43)30-34(31-46(52)56)57-47-24-11-9-20-39(47)40-21-10-12-25-48(40)57/h1-31H.
What are the key properties of CID 174333556?
CID 174333556 has a molecular weight of 729.48 g/mol, XLogP of 9.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174333556 is sourced from PubChem (CID 174333556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).