CID 174090323

C46H27B2N3S — CID 174090323

IUPAC—
SMILES[B]c1cccc2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3c5ccccc5sc3c3ccccc43)nc(-c3ccccc3)c12
InChIInChI=1S/C46H27B2N3S/c47-35-23-13-24-37-42(35)43(29-15-3-1-4-16-29)50-46(49-37)51-44-40(32-20-9-10-21-33(32)45-41(44)34-22-11-12-25-38(34)52-45)39-31-19-8-7-14-28(31)26-27-36(39)48(51)30-17-5-2-6-18-30/h1-27H
InChIKeyGGODKONLWSJLKR-UHFFFAOYSA-N
MW675.43 g/mol
LogP9.69
Rot. Bonds3

About CID 174090323

CID 174090323 (PubChem CID 174090323) has the molecular formula C46H27B2N3S and a molecular weight of 675.43 g/mol.

Molecular Properties

Compound NameCID 174090323
PubChem CID174090323
Molecular FormulaC46H27B2N3S
Molecular Weight675.43 g/mol
Exact Mass675.21
IUPAC Name—
SMILES[B]c1cccc2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3c5ccccc5sc3c3ccccc43)nc(-c3ccccc3)c12
InChIInChI=1S/C46H27B2N3S/c47-35-23-13-24-37-42(35)43(29-15-3-1-4-16-29)50-46(49-37)51-44-40(32-20-9-10-21-33(32)45-41(44)34-22-11-12-25-38(34)52-45)39-31-19-8-7-14-28(31)26-27-36(39)48(51)30-17-5-2-6-18-30/h1-27H
InChIKeyGGODKONLWSJLKR-UHFFFAOYSA-N
XLogP9.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.43
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28-phenyl-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
CID 158818113
29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
CID 170033183
28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631807
29-[4-(2,4-dideuteriophenyl)quinazolin-2-yl]-28-phenyl-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-phenyl-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,4,6-trideuteriophenyl)-29-[4-(2,4,6-trideuteriophenyl)quinazolin-2-yl]-3-oxa-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 162073591
26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;methane
CID 159607402
CID 174090274
CID 174090274
12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631752
28-(deuteriomethyl)-28-methyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631588
26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-28,29-diazaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7-deuterio-29-(4-phenylquinazolin-2-yl)-26-(trideuteriomethyl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.020,25]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene;23,26-dideuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;7,26-dideuterio-29-(4-phenylquinazolin-2-yl)-9,28-dioxa-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
CID 161329751
26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631756
29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631563
14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631689

Frequently Asked Questions

What is the IUPAC name of CID 174090323?
The IUPAC name of CID 174090323 (CID 174090323) is not available.
What is the SMILES notation for CID 174090323?
The canonical SMILES for CID 174090323 is [B]c1cccc2nc(N3B(c4ccccc4)c4ccc5ccccc5c4-c4c3c3c5ccccc5sc3c3ccccc43)nc(-c3ccccc3)c12.
What is the InChIKey of CID 174090323?
The InChIKey is GGODKONLWSJLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27B2N3S/c47-35-23-13-24-37-42(35)43(29-15-3-1-4-16-29)50-46(49-37)51-44-40(32-20-9-10-21-33(32)45-41(44)34-22-11-12-25-38(34)52-45)39-31-19-8-7-14-28(31)26-27-36(39)48(51)30-17-5-2-6-18-30/h1-27H.
What are the key properties of CID 174090323?
CID 174090323 has a molecular weight of 675.43 g/mol, XLogP of 9.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174090323 is sourced from PubChem (CID 174090323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).