5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol

C44H38N2O8 — CID 14938121

IUPAC5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
SMILESCc1cc2c(O)c(c1)C(c1ccc([N+](=O)[O-])cc1)c1cc(C)cc(c1O)Cc1cc(C)cc(c1O)C(c1ccc([N+](=O)[O-])cc1)c1cc(C)cc(c1O)C2
InChIInChI=1S/C44H38N2O8/c1-23-13-29-21-30-14-24(2)19-37(42(30)48)40(28-7-11-34(12-8-28)46(53)54)38-20-26(4)16-32(44(38)50)22-31-15-25(3)18-36(43(31)49)39(35(17-23)41(29)47)27-5-9-33(10-6-27)45(51)52/h5-20,39-40,47-50H,21-22H2,1-4H3
InChIKeyTXTGGECFFXTFGZ-UHFFFAOYSA-N
MW722.79 g/mol
LogP9.41
Rot. Bonds4

About 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol

5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol (PubChem CID 14938121) has the molecular formula C44H38N2O8 and a molecular weight of 722.79 g/mol. Its IUPAC name is 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol.

Molecular Properties

Compound Name5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
PubChem CID14938121
Molecular FormulaC44H38N2O8
Molecular Weight722.79 g/mol
Exact Mass722.26
IUPAC Name5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
SMILESCc1cc2c(O)c(c1)C(c1ccc([N+](=O)[O-])cc1)c1cc(C)cc(c1O)Cc1cc(C)cc(c1O)C(c1ccc([N+](=O)[O-])cc1)c1cc(C)cc(c1O)C2
InChIInChI=1S/C44H38N2O8/c1-23-13-29-21-30-14-24(2)19-37(42(30)48)40(28-7-11-34(12-8-28)46(53)54)38-20-26(4)16-32(44(38)50)22-31-15-25(3)18-36(43(31)49)39(35(17-23)41(29)47)27-5-9-33(10-6-27)45(51)52/h5-20,39-40,47-50H,21-22H2,1-4H3
InChIKeyTXTGGECFFXTFGZ-UHFFFAOYSA-N
XLogP9.41
TPSA167.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.79
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol?
The IUPAC name of 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol (CID 14938121) is 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol.
What is the SMILES notation for 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol?
The canonical SMILES for 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol is Cc1cc2c(O)c(c1)C(c1ccc([N+](=O)[O-])cc1)c1cc(C)cc(c1O)Cc1cc(C)cc(c1O)C(c1ccc([N+](=O)[O-])cc1)c1cc(C)cc(c1O)C2.
What is the InChIKey of 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol?
The InChIKey is TXTGGECFFXTFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2O8/c1-23-13-29-21-30-14-24(2)19-37(42(30)48)40(28-7-11-34(12-8-28)46(53)54)38-20-26(4)16-32(44(38)50)22-31-15-25(3)18-36(43(31)49)39(35(17-23)41(29)47)27-5-9-33(10-6-27)45(51)52/h5-20,39-40,47-50H,21-22H2,1-4H3.
What are the key properties of 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol?
5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol has a molecular weight of 722.79 g/mol, XLogP of 9.41, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol is sourced from PubChem (CID 14938121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).