4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

C68H56N2O — CID 121476814

About 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (PubChem CID 121476814) has the molecular formula C68H56N2O and a molecular weight of 917.21 g/mol. Its IUPAC name is 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

Molecular Properties

• Compound Name: 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
• PubChem CID: 121476814
• Molecular Formula: C68H56N2O
• Molecular Weight: 917.21 g/mol
• Exact Mass: 916.44
• IUPAC Name: 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c2c-3cc2c3cc(-c5ccccc5)ccc3c(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc42)cc1
• InChI: InChI=1S/C68H56N2O/c1-67(2,3)49-28-32-53(33-29-49)69(51-23-15-9-16-24-51)55-36-38-57-62-43-59-58-39-47(45-19-11-7-12-20-45)27-37-56(58)63(70(52-25-17-10-18-26-52)54-34-30-50(31-35-54)68(4,5)6)44-60(59)61-40-48(46-21-13-8-14-22-46)41-65(66(61)62)71-64(57)42-55/h7-44H,1-6H3
• InChIKey: NBPFSVPMRYIPGF-UHFFFAOYSA-N
• XLogP: 19.79
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.21
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

The IUPAC name of 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (CID 121476814) is 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

What is the SMILES notation for 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

The canonical SMILES for 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c2c-3cc2c3cc(-c5ccccc5)ccc3c(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc42)cc1.

What is the InChIKey of 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

The InChIKey is NBPFSVPMRYIPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56N2O/c1-67(2,3)49-28-32-53(33-29-49)69(51-23-15-9-16-24-51)55-36-38-57-62-43-59-58-39-47(45-19-11-7-12-20-45)27-37-56(58)63(70(52-25-17-10-18-26-52)54-34-30-50(31-35-54)68(4,5)6)44-60(59)61-40-48(46-21-13-8-14-22-46)41-65(66(61)62)71-64(57)42-55/h7-44H,1-6H3.

What are the key properties of 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?

4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine has a molecular weight of 917.21 g/mol, XLogP of 19.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is sourced from PubChem (CID 121476814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).