6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine

About 6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine

6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine (PubChem CID 171448632) has the molecular formula C56H47BN2O2 and a molecular weight of 790.82 g/mol. Its IUPAC name is 6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine.

Molecular Properties

Compound Name	6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine
PubChem CID	171448632
Molecular Formula	C56H47BN2O2
Molecular Weight	790.82 g/mol
Exact Mass	790.37
IUPAC Name	6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine
SMILES	Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2c(cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5c2-c2ccccc2C5(C)C)B4c2cc(C)ccc2O3)cc1
InChI	InChI=1S/C56H47BN2O2/c1-34-12-21-39(22-13-34)58(40-23-14-35(2)15-24-40)43-31-50-54-51(32-43)61-55-47(57(54)46-30-38(5)20-29-49(46)60-50)33-48(53-52(55)44-10-8-9-11-45(44)56(53,6)7)59(41-25-16-36(3)17-26-41)42-27-18-37(4)19-28-42/h8-33H,1-7H3
InChIKey	RPSPRDKAQYGODX-UHFFFAOYSA-N
XLogP	13.20
TPSA	24.94 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.82
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine?

The IUPAC name of 6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine (CID 171448632) is 6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine.

What is the SMILES notation for 6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine?

The canonical SMILES for 6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2c(cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5c2-c2ccccc2C5(C)C)B4c2cc(C)ccc2O3)cc1.

What is the InChIKey of 6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine?

The InChIKey is RPSPRDKAQYGODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47BN2O2/c1-34-12-21-39(22-13-34)58(40-23-14-35(2)15-24-40)43-31-50-54-51(32-43)61-55-47(57(54)46-30-38(5)20-29-49(46)60-50)33-48(53-52(55)44-10-8-9-11-45(44)56(53,6)7)59(41-25-16-36(3)17-26-41)42-27-18-37(4)19-28-42/h8-33H,1-7H3.

What are the key properties of 6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine?

6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine has a molecular weight of 790.82 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,25-trimethyl-4-N,4-N,18-N,18-N-tetrakis(4-methylphenyl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaene-4,18-diamine is sourced from PubChem (CID 171448632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).