12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione

C44H30N2O2 — CID 58568504

IUPAC12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione
SMILESCn1c(=O)c2cc(cc3ccccc32)c2ccc3ccccc3c2n(C)c(=O)c2cc(cc3ccccc32)c2ccc3ccccc3c21
InChIInChI=1S/C44H30N2O2/c1-45-41-35-17-9-3-11-27(35)19-21-37(41)31-23-30-14-6-8-16-34(30)40(26-31)44(48)46(2)42-36-18-10-4-12-28(36)20-22-38(42)32-24-29-13-5-7-15-33(29)39(25-32)43(45)47/h3-26H,1-2H3
InChIKeyXYFGZPRKSQWBKP-UHFFFAOYSA-N
MW618.74 g/mol
LogP10.00
Rot. Bonds

About 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione

12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione (PubChem CID 58568504) has the molecular formula C44H30N2O2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione.

Molecular Properties

Compound Name12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione
PubChem CID58568504
Molecular FormulaC44H30N2O2
Molecular Weight618.74 g/mol
Exact Mass618.23
IUPAC Name12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione
SMILESCn1c(=O)c2cc(cc3ccccc32)c2ccc3ccccc3c2n(C)c(=O)c2cc(cc3ccccc32)c2ccc3ccccc3c21
InChIInChI=1S/C44H30N2O2/c1-45-41-35-17-9-3-11-27(35)19-21-37(41)31-23-30-14-6-8-16-34(30)40(26-31)44(48)46(2)42-36-18-10-4-12-28(36)20-22-38(42)32-24-29-13-5-7-15-33(29)39(25-32)43(45)47/h3-26H,1-2H3
InChIKeyXYFGZPRKSQWBKP-UHFFFAOYSA-N
XLogP10.00
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione?
The IUPAC name of 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione (CID 58568504) is 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione.
What is the SMILES notation for 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione?
The canonical SMILES for 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione is Cn1c(=O)c2cc(cc3ccccc32)c2ccc3ccccc3c2n(C)c(=O)c2cc(cc3ccccc32)c2ccc3ccccc3c21.
What is the InChIKey of 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione?
The InChIKey is XYFGZPRKSQWBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2O2/c1-45-41-35-17-9-3-11-27(35)19-21-37(41)31-23-30-14-6-8-16-34(30)40(26-31)44(48)46(2)42-36-18-10-4-12-28(36)20-22-38(42)32-24-29-13-5-7-15-33(29)39(25-32)43(45)47/h3-26H,1-2H3.
What are the key properties of 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione?
12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione has a molecular weight of 618.74 g/mol, XLogP of 10.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione is sourced from PubChem (CID 58568504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).