8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine

C72H60N2O2 — CID 58890314

IUPAC8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
SMILESCCCOc1ccc(N(c2ccc(CC)cc2)c2ccc3c4c(-c5ccccc5)c5c6ccc(N(c7ccc(CC)cc7)c7ccc(OCCC)cc7)c7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1
InChIInChI=1S/C72H60N2O2/c1-5-45-75-55-37-33-53(34-38-55)73(51-29-25-47(7-3)26-30-51)63-43-41-61-67-57(63)21-15-23-59(67)69-65(49-17-11-9-12-18-49)70-60-24-16-22-58-64(44-42-62(68(58)60)72(70)66(71(61)69)50-19-13-10-14-20-50)74(52-31-27-48(8-4)28-32-52)54-35-39-56(40-36-54)76-46-6-2/h9-44H,5-8,45-46H2,1-4H3
InChIKeyJYUBMZXTULLFSN-UHFFFAOYSA-N
MW985.28 g/mol
LogP20.46
Rot. Bonds16

About 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine

8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine (PubChem CID 58890314) has the molecular formula C72H60N2O2 and a molecular weight of 985.28 g/mol. Its IUPAC name is 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine.

Molecular Properties

Compound Name8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
PubChem CID58890314
Molecular FormulaC72H60N2O2
Molecular Weight985.28 g/mol
Exact Mass984.47
IUPAC Name8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
SMILESCCCOc1ccc(N(c2ccc(CC)cc2)c2ccc3c4c(-c5ccccc5)c5c6ccc(N(c7ccc(CC)cc7)c7ccc(OCCC)cc7)c7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1
InChIInChI=1S/C72H60N2O2/c1-5-45-75-55-37-33-53(34-38-55)73(51-29-25-47(7-3)26-30-51)63-43-41-61-67-57(63)21-15-23-59(67)69-65(49-17-11-9-12-18-49)70-60-24-16-22-58-64(44-42-62(68(58)60)72(70)66(71(61)69)50-19-13-10-14-20-50)74(52-31-27-48(8-4)28-32-52)54-35-39-56(40-36-54)76-46-6-2/h9-44H,5-8,45-46H2,1-4H3
InChIKeyJYUBMZXTULLFSN-UHFFFAOYSA-N
XLogP20.46
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.28
LogP ≤ 520.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine?
The IUPAC name of 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine (CID 58890314) is 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine.
What is the SMILES notation for 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine?
The canonical SMILES for 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine is CCCOc1ccc(N(c2ccc(CC)cc2)c2ccc3c4c(-c5ccccc5)c5c6ccc(N(c7ccc(CC)cc7)c7ccc(OCCC)cc7)c7cccc(c5c(-c5ccccc5)c4c4cccc2c43)c76)cc1.
What is the InChIKey of 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine?
The InChIKey is JYUBMZXTULLFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N2O2/c1-5-45-75-55-37-33-53(34-38-55)73(51-29-25-47(7-3)26-30-51)63-43-41-61-67-57(63)21-15-23-59(67)69-65(49-17-11-9-12-18-49)70-60-24-16-22-58-64(44-42-62(68(58)60)72(70)66(71(61)69)50-19-13-10-14-20-50)74(52-31-27-48(8-4)28-32-52)54-35-39-56(40-36-54)76-46-6-2/h9-44H,5-8,45-46H2,1-4H3.
What are the key properties of 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine?
8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine has a molecular weight of 985.28 g/mol, XLogP of 20.46, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,22-N-bis(4-ethylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propoxyphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine is sourced from PubChem (CID 58890314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).