2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene

C54H66N4O6Sn — CID 139256009

IUPAC2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
SMILESCCCCOc1cccc(OCCCC)c1/C1=C2\C=CC(=N2)/C=c2/cc/c3n2[Sn](OC(C)C)(OC(C)C)n2c(ccc21)/C=C1/C=CC(=N1)/C=3c1c(OCCCC)cccc1OCCCC
InChIInChI=1S/C48H52N4O4.2C3H7O.Sn/c1-5-9-27-53-41-15-13-16-42(54-28-10-6-2)47(41)45-37-23-19-33(49-37)31-35-21-25-39(51-35)46(40-26-22-36(52-40)32-34-20-24-38(45)50-34)48-43(55-29-11-7-3)17-14-18-44(48)56-30-12-8-4;2*1-3(2)4;/h13-26,31-32H,5-12,27-30H2,1-4H3;2*3H,1-2H3;/q-2;2*-1;+4/b33-31-,34-32-,35-31-,36-32-,45-37+,45-38+,46-39+,46-40+;;;
InChIKeyMJLQOGNIXAWUHB-RBKXKYMKSA-N
MW985.85 g/mol
LogP10.82
Rot. Bonds22

About 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene

2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene (PubChem CID 139256009) has the molecular formula C54H66N4O6Sn and a molecular weight of 985.85 g/mol. Its IUPAC name is 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene.

Molecular Properties

Compound Name2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
PubChem CID139256009
Molecular FormulaC54H66N4O6Sn
Molecular Weight985.85 g/mol
Exact Mass986.40
IUPAC Name2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
SMILESCCCCOc1cccc(OCCCC)c1/C1=C2\C=CC(=N2)/C=c2/cc/c3n2[Sn](OC(C)C)(OC(C)C)n2c(ccc21)/C=C1/C=CC(=N1)/C=3c1c(OCCCC)cccc1OCCCC
InChIInChI=1S/C48H52N4O4.2C3H7O.Sn/c1-5-9-27-53-41-15-13-16-42(54-28-10-6-2)47(41)45-37-23-19-33(49-37)31-35-21-25-39(51-35)46(40-26-22-36(52-40)32-34-20-24-38(45)50-34)48-43(55-29-11-7-3)17-14-18-44(48)56-30-12-8-4;2*1-3(2)4;/h13-26,31-32H,5-12,27-30H2,1-4H3;2*3H,1-2H3;/q-2;2*-1;+4/b33-31-,34-32-,35-31-,36-32-,45-37+,45-38+,46-39+,46-40+;;;
InChIKeyMJLQOGNIXAWUHB-RBKXKYMKSA-N
XLogP10.82
TPSA89.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.85
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The IUPAC name of 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene (CID 139256009) is 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene.
What is the SMILES notation for 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The canonical SMILES for 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene is CCCCOc1cccc(OCCCC)c1/C1=C2\C=CC(=N2)/C=c2/cc/c3n2[Sn](OC(C)C)(OC(C)C)n2c(ccc21)/C=C1/C=CC(=N1)/C=3c1c(OCCCC)cccc1OCCCC.
What is the InChIKey of 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
The InChIKey is MJLQOGNIXAWUHB-RBKXKYMKSA-N. The full InChI is InChI=1S/C48H52N4O4.2C3H7O.Sn/c1-5-9-27-53-41-15-13-16-42(54-28-10-6-2)47(41)45-37-23-19-33(49-37)31-35-21-25-39(51-35)46(40-26-22-36(52-40)32-34-20-24-38(45)50-34)48-43(55-29-11-7-3)17-14-18-44(48)56-30-12-8-4;2*1-3(2)4;/h13-26,31-32H,5-12,27-30H2,1-4H3;2*3H,1-2H3;/q-2;2*-1;+4/b33-31-,34-32-,35-31-,36-32-,45-37+,45-38+,46-39+,46-40+;;;.
What are the key properties of 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene?
2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene has a molecular weight of 985.85 g/mol, XLogP of 10.82, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene is sourced from PubChem (CID 139256009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).