25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene

About 25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene

25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene (PubChem CID 174008353) has the molecular formula C52H42BNS and a molecular weight of 723.79 g/mol. Its IUPAC name is 25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene.

Molecular Properties

Compound Name	25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene
PubChem CID	174008353
Molecular Formula	C52H42BNS
Molecular Weight	723.79 g/mol
Exact Mass	723.31
IUPAC Name	25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene
SMILES	CC1(C)CCC(C)(C)c2cc3c4c(sc3cc21)B1c2ccccc2N(c2ccccc2)c2cc(-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)cc-4c21
InChI	InChI=1S/C52H42BNS/c1-51(2)24-25-52(3,4)43-32-47-40(31-42(43)51)48-41-29-38(37-27-35(33-16-8-5-9-17-33)26-36(28-37)34-18-10-6-11-19-34)30-46-49(41)53(50(48)55-47)44-22-14-15-23-45(44)54(46)39-20-12-7-13-21-39/h5-23,26-32H,24-25H2,1-4H3
InChIKey	VIVPYTAJBXINDU-UHFFFAOYSA-N
XLogP	12.53
TPSA	3.24 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.79
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

The IUPAC name of 25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene (CID 174008353) is 25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene.

What is the SMILES notation for 25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

The canonical SMILES for 25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene is CC1(C)CCC(C)(C)c2cc3c4c(sc3cc21)B1c2ccccc2N(c2ccccc2)c2cc(-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)cc-4c21.

What is the InChIKey of 25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

The InChIKey is VIVPYTAJBXINDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BNS/c1-51(2)24-25-52(3,4)43-32-47-40(31-42(43)51)48-41-29-38(37-27-35(33-16-8-5-9-17-33)26-36(28-37)34-18-10-6-11-19-34)30-46-49(41)53(50(48)55-47)44-22-14-15-23-45(44)54(46)39-20-12-7-13-21-39/h5-23,26-32H,24-25H2,1-4H3.

What are the key properties of 25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene has a molecular weight of 723.79 g/mol, XLogP of 12.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(3,5-diphenylphenyl)-6,6,9,9-tetramethyl-22-phenyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene is sourced from PubChem (CID 174008353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).