11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol

About 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol

11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol (PubChem CID 135964519) has the molecular formula C46H34N6O8 and a molecular weight of 798.81 g/mol. Its IUPAC name is 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol.

Molecular Properties

Compound Name	11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
PubChem CID	135964519
Molecular Formula	C46H34N6O8
Molecular Weight	798.81 g/mol
Exact Mass	798.24
IUPAC Name	11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
SMILES	C#CCOc1c2cccc1Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)Cc1cccc(c1OCC#C)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)C2
InChI	InChI=1S/C46H34N6O8/c1-3-19-59-45-29-7-5-8-30(45)22-34-26-40(50-48-38-13-17-42(18-14-38)52(57)58)28-36(44(34)54)24-32-10-6-9-31(46(32)60-20-4-2)23-35-27-39(25-33(21-29)43(35)53)49-47-37-11-15-41(16-12-37)51(55)56/h1-2,5-18,25-28,53-54H,19-24H2/b49-47+,50-48+
InChIKey	WPBOLGRKWZUXAX-RYZURTRPSA-N
XLogP	10.45
TPSA	194.64 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.81
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?

The IUPAC name of 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol (CID 135964519) is 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol.

What is the SMILES notation for 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?

The canonical SMILES for 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol is C#CCOc1c2cccc1Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)Cc1cccc(c1OCC#C)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)C2.

What is the InChIKey of 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?

The InChIKey is WPBOLGRKWZUXAX-RYZURTRPSA-N. The full InChI is InChI=1S/C46H34N6O8/c1-3-19-59-45-29-7-5-8-30(45)22-34-26-40(50-48-38-13-17-42(18-14-38)52(57)58)28-36(44(34)54)24-32-10-6-9-31(46(32)60-20-4-2)23-35-27-39(25-33(21-29)43(35)53)49-47-37-11-15-41(16-12-37)51(55)56/h1-2,5-18,25-28,53-54H,19-24H2/b49-47+,50-48+.

What are the key properties of 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?

11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol has a molecular weight of 798.81 g/mol, XLogP of 10.45, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 135964519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).