2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene

C40H25BO — CID 162733898

IUPAC2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene
SMILESc1ccc(B2c3ccccc3Oc3ccc4ccc5c(-c6ccccc6-c6ccccc6)ccc6cc2c3c4c65)cc1
InChIInChI=1S/C40H25BO/c1-3-11-26(12-4-1)30-15-7-8-16-31(30)32-22-20-28-25-35-40-37(24-21-27-19-23-33(32)38(28)39(27)40)42-36-18-10-9-17-34(36)41(35)29-13-5-2-6-14-29/h1-25H
InChIKeyBXSAPPMGIKLIAJ-UHFFFAOYSA-N
MW532.45 g/mol
LogP8.54
Rot. Bonds3

About 2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene

2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene (PubChem CID 162733898) has the molecular formula C40H25BO and a molecular weight of 532.45 g/mol. Its IUPAC name is 2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene.

Molecular Properties

Compound Name2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene
PubChem CID162733898
Molecular FormulaC40H25BO
Molecular Weight532.45 g/mol
Exact Mass532.20
IUPAC Name2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene
SMILESc1ccc(B2c3ccccc3Oc3ccc4ccc5c(-c6ccccc6-c6ccccc6)ccc6cc2c3c4c65)cc1
InChIInChI=1S/C40H25BO/c1-3-11-26(12-4-1)30-15-7-8-16-31(30)32-22-20-28-25-35-40-37(24-21-27-19-23-33(32)38(28)39(27)40)42-36-18-10-9-17-34(36)41(35)29-13-5-2-6-14-29/h1-25H
InChIKeyBXSAPPMGIKLIAJ-UHFFFAOYSA-N
XLogP8.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.45
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-phenyl-16-(2-phenylphenyl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 169288378
3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene
CID 169288291
10-pyren-1-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123913013
9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
CID 169288320
10-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123411535
11-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293300
5-phenyl-12-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045918
20,39-bis(2-phenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525327
4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171045502
1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene
CID 123766763
1-[2-(4-phenyl-3-pyren-1-ylphenyl)phenyl]pyrene
CID 169303152

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene?
The IUPAC name of 2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene (CID 162733898) is 2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene.
What is the SMILES notation for 2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene?
The canonical SMILES for 2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene is c1ccc(B2c3ccccc3Oc3ccc4ccc5c(-c6ccccc6-c6ccccc6)ccc6cc2c3c4c65)cc1.
What is the InChIKey of 2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene?
The InChIKey is BXSAPPMGIKLIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25BO/c1-3-11-26(12-4-1)30-15-7-8-16-31(30)32-22-20-28-25-35-40-37(24-21-27-19-23-33(32)38(28)39(27)40)42-36-18-10-9-17-34(36)41(35)29-13-5-2-6-14-29/h1-25H.
What are the key properties of 2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene?
2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene has a molecular weight of 532.45 g/mol, XLogP of 8.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene is sourced from PubChem (CID 162733898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).