CID 174145271

C41H31BO2 — CID 174145271

IUPAC—
SMILES[B]c1ccc2c3c(c4c(c2c1)OC(c1ccc(O)cc1)(c1ccc(-c2ccccc2)cc1)C=C4)C(C)(C)c1cc(C)ccc1-3
InChIInChI=1S/C41H31BO2/c1-25-9-19-33-36(23-25)40(2,3)38-34-21-22-41(29-14-17-31(43)18-15-29,28-12-10-27(11-13-28)26-7-5-4-6-8-26)44-39(34)35-24-30(42)16-20-32(35)37(33)38/h4-24,43H,1-3H3
InChIKeyDGGOPEAAEJQBRZ-UHFFFAOYSA-N
MW566.51 g/mol
LogP8.97
Rot. Bonds3

About CID 174145271

CID 174145271 (PubChem CID 174145271) has the molecular formula C41H31BO2 and a molecular weight of 566.51 g/mol.

Molecular Properties

Compound NameCID 174145271
PubChem CID174145271
Molecular FormulaC41H31BO2
Molecular Weight566.51 g/mol
Exact Mass566.24
IUPAC Name—
SMILES[B]c1ccc2c3c(c4c(c2c1)OC(c1ccc(O)cc1)(c1ccc(-c2ccccc2)cc1)C=C4)C(C)(C)c1cc(C)ccc1-3
InChIInChI=1S/C41H31BO2/c1-25-9-19-33-36(23-25)40(2,3)38-34-21-22-41(29-14-17-31(43)18-15-29,28-12-10-27(11-13-28)26-7-5-4-6-8-26)44-39(34)35-24-30(42)16-20-32(35)37(33)38/h4-24,43H,1-3H3
InChIKeyDGGOPEAAEJQBRZ-UHFFFAOYSA-N
XLogP8.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015510
10-fluoro-18,21,21-trimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 170328692
N,N-diphenyl-4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)aniline
CID 170015507
10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 170328747
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015401
10-fluoro-18,21,21-trimethyl-5-phenyl-5-(4-phenylsulfanylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 170328801
10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(4-phenylphenyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 168851603
4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine
CID 142468683
5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015518
21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol
CID 142029099
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-phenanthren-3-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015424
10-methoxy-5,5-bis(4-methoxyphenyl)-11,21,21-trimethyl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 158922454

Frequently Asked Questions

What is the IUPAC name of CID 174145271?
The IUPAC name of CID 174145271 (CID 174145271) is not available.
What is the SMILES notation for CID 174145271?
The canonical SMILES for CID 174145271 is [B]c1ccc2c3c(c4c(c2c1)OC(c1ccc(O)cc1)(c1ccc(-c2ccccc2)cc1)C=C4)C(C)(C)c1cc(C)ccc1-3.
What is the InChIKey of CID 174145271?
The InChIKey is DGGOPEAAEJQBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31BO2/c1-25-9-19-33-36(23-25)40(2,3)38-34-21-22-41(29-14-17-31(43)18-15-29,28-12-10-27(11-13-28)26-7-5-4-6-8-26)44-39(34)35-24-30(42)16-20-32(35)37(33)38/h4-24,43H,1-3H3.
What are the key properties of CID 174145271?
CID 174145271 has a molecular weight of 566.51 g/mol, XLogP of 8.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174145271 is sourced from PubChem (CID 174145271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).