25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine

About 25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine

25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine (PubChem CID 171448619) has the molecular formula C60H48BN3OS and a molecular weight of 869.94 g/mol. Its IUPAC name is 25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine.

Molecular Properties

Compound Name	25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine
PubChem CID	171448619
Molecular Formula	C60H48BN3OS
Molecular Weight	869.94 g/mol
Exact Mass	869.36
IUPAC Name	25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine
SMILES	Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C)cc2)c2cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5sc6ccccc6c5c2B4c2cc(C)ccc2O3)cc1
InChI	InChI=1S/C60H48BN3OS/c1-37-11-22-43(23-12-37)62(44-24-13-38(2)14-25-44)48-34-51-58-55(35-48)65-54-32-21-42(6)33-50(54)61(58)59-52(64(51)47-30-19-41(5)20-31-47)36-53(60-57(59)49-9-7-8-10-56(49)66-60)63(45-26-15-39(3)16-27-45)46-28-17-40(4)18-29-46/h7-36H,1-6H3
InChIKey	SMKPXYMHVVGBDA-UHFFFAOYSA-N
XLogP	15.25
TPSA	18.95 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.94
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine?

The IUPAC name of 25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine (CID 171448619) is 25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine.

What is the SMILES notation for 25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine?

The canonical SMILES for 25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C)cc2)c2cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5sc6ccccc6c5c2B4c2cc(C)ccc2O3)cc1.

What is the InChIKey of 25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine?

The InChIKey is SMKPXYMHVVGBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48BN3OS/c1-37-11-22-43(23-12-37)62(44-24-13-38(2)14-25-44)48-34-51-58-55(35-48)65-54-32-21-42(6)33-50(54)61(58)59-52(64(51)47-30-19-41(5)20-31-47)36-53(60-57(59)49-9-7-8-10-56(49)66-60)63(45-26-15-39(3)16-27-45)46-28-17-40(4)18-29-46/h7-36H,1-6H3.

What are the key properties of 25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine?

25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine has a molecular weight of 869.94 g/mol, XLogP of 15.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine is sourced from PubChem (CID 171448619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).