CID 153369068

C35H34BO2 — CID 153369068

IUPAC—
SMILESCC1(C)c2cc(-c3ccc([B]OC(C)(C)C(C)(C)O)cc3)ccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C35H34BO2/c1-33(2)30-21-23(22-15-18-24(19-16-22)36-38-35(5,6)34(3,4)37)17-20-29(30)31-27-13-9-7-11-25(27)26-12-8-10-14-28(26)32(31)33/h7-21,37H,1-6H3
InChIKeyNVVMEQCFUSPNAY-UHFFFAOYSA-N
MW497.47 g/mol
LogP7.78
Rot. Bonds5

About CID 153369068

CID 153369068 (PubChem CID 153369068) has the molecular formula C35H34BO2 and a molecular weight of 497.47 g/mol.

Molecular Properties

Compound NameCID 153369068
PubChem CID153369068
Molecular FormulaC35H34BO2
Molecular Weight497.47 g/mol
Exact Mass497.27
IUPAC Name—
SMILESCC1(C)c2cc(-c3ccc([B]OC(C)(C)C(C)(C)O)cc3)ccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C35H34BO2/c1-33(2)30-21-23(22-15-18-24(19-16-22)36-38-35(5,6)34(3,4)37)17-20-29(30)31-27-13-9-7-11-25(27)26-12-8-10-14-28(26)32(31)33/h7-21,37H,1-6H3
InChIKeyNVVMEQCFUSPNAY-UHFFFAOYSA-N
XLogP7.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 57.78
H-Bond Donors ≤ 51
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

CID 142296860
CID 142296860
3,3,24,24-tetramethyl-6,21-bis[4-(10-phenylanthracen-9-yl)phenyl]hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181616
18-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 123431893
17-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 159143787
21,21-dimethyl-18-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 160935676
2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 118426939
21,21-dimethyl-18-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 158807784
4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272149
3,3,24,24-tetramethyl-6,21-dinaphthalen-2-ylhexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181698
CID 145340823
CID 145340823
21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724573
21,21-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 157131299

Frequently Asked Questions

What is the IUPAC name of CID 153369068?
The IUPAC name of CID 153369068 (CID 153369068) is not available.
What is the SMILES notation for CID 153369068?
The canonical SMILES for CID 153369068 is CC1(C)c2cc(-c3ccc([B]OC(C)(C)C(C)(C)O)cc3)ccc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of CID 153369068?
The InChIKey is NVVMEQCFUSPNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BO2/c1-33(2)30-21-23(22-15-18-24(19-16-22)36-38-35(5,6)34(3,4)37)17-20-29(30)31-27-13-9-7-11-25(27)26-12-8-10-14-28(26)32(31)33/h7-21,37H,1-6H3.
What are the key properties of CID 153369068?
CID 153369068 has a molecular weight of 497.47 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153369068 is sourced from PubChem (CID 153369068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).