8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene

C48H26N2 — CID 122389532

IUPAC8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene
SMILESc1cc2ccc3ccc4ccc5ccc6ccc7ccc8ccc9ccc%10ccc%11ccc%12ccncc%12c%11c%10c9c8c7c6c5c4c3c2cn1
InChIInChI=1S/C48H26N2/c1-3-29-5-7-31-9-11-33-13-15-35-17-19-37-20-18-36-16-14-34-12-10-32-8-6-30-4-2-28-22-24-50-26-39(28)41(30)43(32)45(34)47(36)48(37)46(35)44(33)42(31)40(29)38-25-49-23-21-27(1)38/h1-26H
InChIKeyPYTZLWPHQUYXEM-UHFFFAOYSA-N
MW630.75 g/mol
LogP13.16
Rot. Bonds

About 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene

8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene (PubChem CID 122389532) has the molecular formula C48H26N2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene.

Molecular Properties

Compound Name8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene
PubChem CID122389532
Molecular FormulaC48H26N2
Molecular Weight630.75 g/mol
Exact Mass630.21
IUPAC Name8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene
SMILESc1cc2ccc3ccc4ccc5ccc6ccc7ccc8ccc9ccc%10ccc%11ccc%12ccncc%12c%11c%10c9c8c7c6c5c4c3c2cn1
InChIInChI=1S/C48H26N2/c1-3-29-5-7-31-9-11-33-13-15-35-17-19-37-20-18-36-16-14-34-12-10-32-8-6-30-4-2-28-22-24-50-26-39(28)41(30)43(32)45(34)47(36)48(37)46(35)44(33)42(31)40(29)38-25-49-23-21-27(1)38/h1-26H
InChIKeyPYTZLWPHQUYXEM-UHFFFAOYSA-N
XLogP13.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene?
The IUPAC name of 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene (CID 122389532) is 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene.
What is the SMILES notation for 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene?
The canonical SMILES for 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene is c1cc2ccc3ccc4ccc5ccc6ccc7ccc8ccc9ccc%10ccc%11ccc%12ccncc%12c%11c%10c9c8c7c6c5c4c3c2cn1.
What is the InChIKey of 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene?
The InChIKey is PYTZLWPHQUYXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N2/c1-3-29-5-7-31-9-11-33-13-15-35-17-19-37-20-18-36-16-14-34-12-10-32-8-6-30-4-2-28-22-24-50-26-39(28)41(30)43(32)45(34)47(36)48(37)46(35)44(33)42(31)40(29)38-25-49-23-21-27(1)38/h1-26H.
What are the key properties of 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene?
8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene has a molecular weight of 630.75 g/mol, XLogP of 13.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,44-diazadodecacyclo[24.24.0.02,23.03,20.04,17.05,14.06,11.029,50.032,49.035,48.038,47.041,46]pentaconta-1(26),2(23),3(20),4(17),5(14),6(11),7,9,12,15,18,21,24,27,29(50),30,32(49),33,35(48),36,38(47),39,41(46),42,44-pentacosaene is sourced from PubChem (CID 122389532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).