7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine

About 7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine

7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine (PubChem CID 170936480) has the molecular formula C62H63BN4 and a molecular weight of 875.03 g/mol. Its IUPAC name is 7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine.

Molecular Properties

Compound Name	7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine
PubChem CID	170936480
Molecular Formula	C62H63BN4
Molecular Weight	875.03 g/mol
Exact Mass	874.51
IUPAC Name	7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine
SMILES	CC(C)(C)c1c(C(C)(C)C)n2c3c(ccc(N(c4ccccc4)c4ccccc4)c13)B1c3c-2cccc3-n2c(C(C)(C)C)c(C(C)(C)C)c3c(N(c4ccccc4)c4ccccc4)ccc1c32
InChI	InChI=1S/C62H63BN4/c1-59(2,3)52-50-46(64(40-26-17-13-18-27-40)41-28-19-14-20-29-41)38-36-44-55(50)66(57(52)61(7,8)9)48-34-25-35-49-54(48)63(44)45-37-39-47(65(42-30-21-15-22-31-42)43-32-23-16-24-33-43)51-53(60(4,5)6)58(62(10,11)12)67(49)56(45)51/h13-39H,1-12H3
InChIKey	MCKNGIUYEBLTLH-UHFFFAOYSA-N
XLogP	14.85
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.03
LogP ≤ 5	14.85
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 7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine?

The IUPAC name of 7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine (CID 170936480) is 7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine.

What is the SMILES notation for 7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine?

The canonical SMILES for 7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine is CC(C)(C)c1c(C(C)(C)C)n2c3c(ccc(N(c4ccccc4)c4ccccc4)c13)B1c3c-2cccc3-n2c(C(C)(C)C)c(C(C)(C)C)c3c(N(c4ccccc4)c4ccccc4)ccc1c32.

What is the InChIKey of 7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine?

The InChIKey is MCKNGIUYEBLTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63BN4/c1-59(2,3)52-50-46(64(40-26-17-13-18-27-40)41-28-19-14-20-29-41)38-36-44-55(50)66(57(52)61(7,8)9)48-34-25-35-49-54(48)63(44)45-37-39-47(65(42-30-21-15-22-31-42)43-32-23-16-24-33-43)51-53(60(4,5)6)58(62(10,11)12)67(49)56(45)51/h13-39H,1-12H3.

What are the key properties of 7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine?

7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine has a molecular weight of 875.03 g/mol, XLogP of 14.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8,16,17-tetratert-butyl-5-N,5-N,19-N,19-N-tetraphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene-5,19-diamine is sourced from PubChem (CID 170936480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).