CID 174169927

C73H33B10N5O — CID 174169927

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc3c(c2)c2c4oc5ccccc5c4ccc2n3-c2c(-c3c([B])c([B])c([B])c([B])c3[B])c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(C#N)c2-n2c3ccccc3c3ccccc32)c([B])c1[B]
InChIInChI=1S/C73H33B10N5O/c74-59-55(60(75)64(79)67(82)63(59)78)35-29-31-52-44(33-35)56-53(32-30-43-42-21-7-14-28-54(42)89-73(43)56)88(52)72-58(57-61(76)65(80)68(83)66(81)62(57)77)71(87-50-26-12-5-19-40(50)41-20-6-13-27-51(41)87)69(85-46-22-8-1-15-36(46)37-16-2-9-23-47(37)85)45(34-84)70(72)86-48-24-10-3-17-38(48)39-18-4-11-25-49(39)86/h1-33H
InChIKeySRVDADSVGIJCEB-UHFFFAOYSA-N
MW1104.22 g/mol
LogP7.12
Rot. Bonds6

About CID 174169927

CID 174169927 (PubChem CID 174169927) has the molecular formula C73H33B10N5O and a molecular weight of 1104.22 g/mol.

Molecular Properties

Compound NameCID 174169927
PubChem CID174169927
Molecular FormulaC73H33B10N5O
Molecular Weight1104.22 g/mol
Exact Mass1105.36
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc3c(c2)c2c4oc5ccccc5c4ccc2n3-c2c(-c3c([B])c([B])c([B])c([B])c3[B])c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(C#N)c2-n2c3ccccc3c3ccccc32)c([B])c1[B]
InChIInChI=1S/C73H33B10N5O/c74-59-55(60(75)64(79)67(82)63(59)78)35-29-31-52-44(33-35)56-53(32-30-43-42-21-7-14-28-54(42)89-73(43)56)88(52)72-58(57-61(76)65(80)68(83)66(81)62(57)77)71(87-50-26-12-5-19-40(50)41-20-6-13-27-51(41)87)69(85-46-22-8-1-15-36(46)37-16-2-9-23-47(37)85)45(34-84)70(72)86-48-24-10-3-17-38(48)39-18-4-11-25-49(39)86/h1-33H
InChIKeySRVDADSVGIJCEB-UHFFFAOYSA-N
XLogP7.12
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.22
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
3,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(dibenzofuran-2-yl)benzonitrile
CID 139441514
2,6-di(carbazol-9-yl)-3,5-bis(4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-4-phenylbenzonitrile
CID 170001407
2,4,6-tri(carbazol-9-yl)-5-(2-methyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 146325275
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3-oxa-14-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaen-14-yl)benzene-1,3-dicarbonitrile
CID 146562447
3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
CID 170001456
3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
CID 121324538
3,6-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 121324543
3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680049
2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121328770
4-([1]benzofuro[3,2-c]carbazol-5-yl)-6-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121307317
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-2-yl)benzene-1,4-dicarbonitrile
CID 154989339

Frequently Asked Questions

What is the IUPAC name of CID 174169927?
The IUPAC name of CID 174169927 (CID 174169927) is not available.
What is the SMILES notation for CID 174169927?
The canonical SMILES for CID 174169927 is [B]c1c([B])c([B])c(-c2ccc3c(c2)c2c4oc5ccccc5c4ccc2n3-c2c(-c3c([B])c([B])c([B])c([B])c3[B])c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(C#N)c2-n2c3ccccc3c3ccccc32)c([B])c1[B].
What is the InChIKey of CID 174169927?
The InChIKey is SRVDADSVGIJCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H33B10N5O/c74-59-55(60(75)64(79)67(82)63(59)78)35-29-31-52-44(33-35)56-53(32-30-43-42-21-7-14-28-54(42)89-73(43)56)88(52)72-58(57-61(76)65(80)68(83)66(81)62(57)77)71(87-50-26-12-5-19-40(50)41-20-6-13-27-51(41)87)69(85-46-22-8-1-15-36(46)37-16-2-9-23-47(37)85)45(34-84)70(72)86-48-24-10-3-17-38(48)39-18-4-11-25-49(39)86/h1-33H.
What are the key properties of CID 174169927?
CID 174169927 has a molecular weight of 1104.22 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174169927 is sourced from PubChem (CID 174169927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).