16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene

About 16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene

16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene (PubChem CID 174018068) has the molecular formula C54H41BN2 and a molecular weight of 728.75 g/mol. Its IUPAC name is 16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene.

Molecular Properties

Compound Name	16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene
PubChem CID	174018068
Molecular Formula	C54H41BN2
Molecular Weight	728.75 g/mol
Exact Mass	728.34
IUPAC Name	16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene
SMILES	CC1(C)c2ccccc2N2c3cc(-c4ccccc4)cc4c3B(c3cccc1c32)N(c1cccc2c1C(C)(C)c1ccccc1-2)c1cc(-c2ccccc2)ccc1-4
InChI	InChI=1S/C54H41BN2/c1-53(2)43-24-13-14-27-46(43)56-49-33-37(35-19-9-6-10-20-35)31-41-39-30-29-36(34-17-7-5-8-18-34)32-48(39)57(55(51(41)49)45-26-16-25-44(53)52(45)56)47-28-15-22-40-38-21-11-12-23-42(38)54(3,4)50(40)47/h5-33H,1-4H3
InChIKey	WYYCIYPPLUADKM-UHFFFAOYSA-N
XLogP	12.67
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.75
LogP ≤ 5	12.67
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 16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene?

The IUPAC name of 16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene (CID 174018068) is 16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene.

What is the SMILES notation for 16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene?

The canonical SMILES for 16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene is CC1(C)c2ccccc2N2c3cc(-c4ccccc4)cc4c3B(c3cccc1c32)N(c1cccc2c1C(C)(C)c1ccccc1-2)c1cc(-c2ccccc2)ccc1-4.

What is the InChIKey of 16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene?

The InChIKey is WYYCIYPPLUADKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41BN2/c1-53(2)43-24-13-14-27-46(43)56-49-33-37(35-19-9-6-10-20-35)31-41-39-30-29-36(34-17-7-5-8-18-34)32-48(39)57(55(51(41)49)45-26-16-25-44(53)52(45)56)47-28-15-22-40-38-21-11-12-23-42(38)54(3,4)50(40)47/h5-33H,1-4H3.

What are the key properties of 16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene?

16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene has a molecular weight of 728.75 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-19,25-diphenyl-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaene is sourced from PubChem (CID 174018068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).